Benzoic acid,4-[[[[4-(ethoxycarbonyl)phenyl]imino]methyl](phenylmethyl)amino]-, ethyl ester(9CI) CAS NO.586400-06-8

1. Introduction ofN,N'-Bis(4-ethoxycarbonylphenyl)-N-benzylformamidine
N,N'-Bis(4-ethoxycarbonylphenyl)-N-benzylformamidine is also called as Benzoic acid,4-[[[[4-(ethox

1. Introduction of N,N'-Bis(4-ethoxycarbonylphenyl)-N-benzylformamidine
N,N'-Bis(4-ethoxycarbonylphenyl)-N-benzylformamidine is also called as Benzoic acid,4-[[[[4-(ethoxycarbonyl)phenyl]imino]methyl](phenylmethyl)amino]-, ethyl ester(9CI) and the systematic name about this chemical is benzoic acid, 4-[[[[4-(ethoxycarbonyl)phenyl]imino]methyl](phenylmethyl)amino]-, ethyl ester.

2. Properties of N,N'-Bis(4-ethoxycarbonylphenyl)-N-benzylformamidine
(1)ACD/LogP: 6.93; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.57; (4)ACD/LogD (pH 7.4): 6.93; (5)ACD/BCF (pH 5.5): 46931.24; (6)ACD/BCF (pH 7.4): 107720.91; (7)ACD/KOC (pH 5.5): 60363.92; (8)ACD/KOC (pH 7.4): 138552.83; (9)#H bond acceptors: 6; (10)#Freely Rotating Bonds: 10; (11)Polar Surface Area: 68.2 2; (12)Index of Refraction: 1.564; (13)Molar Refractivity: 125.85 cm³; (14)Molar Volume: 386.5 cm³; (15)Polarizability: 49.89x10-24cm³; (16)Surface Tension: 41.7 dyne/cm; (17)Enthalpy of Vaporization: 87 kJ/mol; (18)Boiling Point: 581.8 °C at 760 mmHg; (19)Vapour Pressure: 1.58E-13 mmHg at 25°C.

3. Structure Descriptors of N,N'-Bis(4-ethoxycarbonylphenyl)-N-benzylformamidine
(1)SMILES: CCOC(=O)c1ccc(cc1)N=CN(Cc2ccccc2)c3ccc(cc3)C(=O)OCC
(2)InChI: InChI=1/C26H26N2O4/c1-3-31-25(29)21-10-14-23(15-11-21)27-19-28(18-20-8-6-5-7-9-20)24-16-12-22(13-17-24)26(30)32-4-2/h5-17,19H,3-4,18H2,1-2H3
(3)InChIKey: WHRPFDOAMQIPQF-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C26H26N2O4/c1-3-31-25(29)21-10-14-23(15-11-21)27-19-28(18-20-8-6-5-7-9-20)24-16-12-22(13-17-24)26(30)32-4-2/h5-17,19H,3-4,18H2,1-2H3
(5)Std. InChIKey: WHRPFDOAMQIPQF-UHFFFAOYSA-N