1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine

C38H34Cl2N6O — CID 167659248

IUPAC1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine
SMILESCc1ccccc1Cn1c(N)nc2ccccc21.[H]/N=c1\n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2n1Cc1ccccc1C
InChIInChI=1S/C23H19Cl2N3O.C15H15N3/c1-15-6-2-3-7-17(15)13-27-20-8-4-5-9-21(20)28(23(27)26)14-22(29)16-10-11-18(24)19(25)12-16;1-11-6-2-3-7-12(11)10-18-14-9-5-4-8-13(14)17-15(18)16/h2-12,26H,13-14H2,1H3;2-9H,10H2,1H3,(H2,16,17)/b26-23-;
InChIKeyRSGLGGCGAFPVMY-NYIQPMNJSA-N
MW661.64 g/mol
LogP8.44
Rot. Bonds7

About 1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine

1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine (PubChem CID 167659248) has the molecular formula C38H34Cl2N6O and a molecular weight of 661.64 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine
PubChem CID167659248
Molecular FormulaC38H34Cl2N6O
Molecular Weight661.64 g/mol
Exact Mass660.22
IUPAC Name1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine
SMILESCc1ccccc1Cn1c(N)nc2ccccc21.[H]/N=c1\n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2n1Cc1ccccc1C
InChIInChI=1S/C23H19Cl2N3O.C15H15N3/c1-15-6-2-3-7-17(15)13-27-20-8-4-5-9-21(20)28(23(27)26)14-22(29)16-10-11-18(24)19(25)12-16;1-11-6-2-3-7-12(11)10-18-14-9-5-4-8-13(14)17-15(18)16/h2-12,26H,13-14H2,1H3;2-9H,10H2,1H3,(H2,16,17)/b26-23-;
InChIKeyRSGLGGCGAFPVMY-NYIQPMNJSA-N
XLogP8.44
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.64
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dichlorophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide
CID 2881419
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone
CID 3124402
5-methyl-1-[(2-methylphenyl)methyl]benzimidazol-2-amine
CID 54944327
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 52997503
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-hydroxy-3,5-dimethylphenyl)ethanone;hydrobromide
CID 22930586
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide
CID 53347415
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide
CID 44889187
methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate
CID 780689
2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]phenoxy]acetamide
CID 24995064
4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]aniline
CID 92629106
1-[(3,4-dichlorophenyl)methyl]-2-(2-methylphenyl)benzimidazole
CID 18879503
3-[(2-aminobenzimidazol-1-yl)methyl]benzoic acid
CID 82358949

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine (CID 167659248) is 1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine is Cc1ccccc1Cn1c(N)nc2ccccc21.[H]/N=c1\n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2n1Cc1ccccc1C.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine?
The InChIKey is RSGLGGCGAFPVMY-NYIQPMNJSA-N. The full InChI is InChI=1S/C23H19Cl2N3O.C15H15N3/c1-15-6-2-3-7-17(15)13-27-20-8-4-5-9-21(20)28(23(27)26)14-22(29)16-10-11-18(24)19(25)12-16;1-11-6-2-3-7-12(11)10-18-14-9-5-4-8-13(14)17-15(18)16/h2-12,26H,13-14H2,1H3;2-9H,10H2,1H3,(H2,16,17)/b26-23-;.
What are the key properties of 1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine?
1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine has a molecular weight of 661.64 g/mol, XLogP of 8.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine is sourced from PubChem (CID 167659248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).