4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile

C26H24ClN5O — CID 71178504

IUPAC4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile
SMILES[H]/N=c1\n(CCN(C)Cc2ccc(C#N)cc2)c2ccccc2n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN5O/c1-30(17-20-8-6-19(16-28)7-9-20)14-15-31-23-4-2-3-5-24(23)32(26(31)29)18-25(33)21-10-12-22(27)13-11-21/h2-13,29H,14-15,17-18H2,1H3/b29-26+
InChIKeyZLEJTFMHLCAZSZ-PBBVDAKRSA-N
MW457.97 g/mol
LogP4.46
Rot. Bonds8

About 4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile

4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile (PubChem CID 71178504) has the molecular formula C26H24ClN5O and a molecular weight of 457.97 g/mol. Its IUPAC name is 4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile
PubChem CID71178504
Molecular FormulaC26H24ClN5O
Molecular Weight457.97 g/mol
Exact Mass457.17
IUPAC Name4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile
SMILES[H]/N=c1\n(CCN(C)Cc2ccc(C#N)cc2)c2ccccc2n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN5O/c1-30(17-20-8-6-19(16-28)7-9-20)14-15-31-23-4-2-3-5-24(23)32(26(31)29)18-25(33)21-10-12-22(27)13-11-21/h2-13,29H,14-15,17-18H2,1H3/b29-26+
InChIKeyZLEJTFMHLCAZSZ-PBBVDAKRSA-N
XLogP4.46
TPSA77.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone
CID 58985909
N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide
CID 157482522
3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 58986209
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide
CID 44889187
4-[2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]acetyl]benzonitrile;hydrobromide
CID 163331898
2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide
CID 15944760
4-[2-[benzyl(methyl)amino]acetyl]benzonitrile
CID 60679544
1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone
CID 25008271
N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide
CID 58986166
1-(3,5-difluorophenyl)-2-(2-imino-3-propylbenzimidazol-1-yl)ethanone
CID 118052875
2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone
CID 745106
4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide
CID 55717266

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile (CID 71178504) is 4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile is [H]/N=c1\n(CCN(C)Cc2ccc(C#N)cc2)c2ccccc2n1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile?
The InChIKey is ZLEJTFMHLCAZSZ-PBBVDAKRSA-N. The full InChI is InChI=1S/C26H24ClN5O/c1-30(17-20-8-6-19(16-28)7-9-20)14-15-31-23-4-2-3-5-24(23)32(26(31)29)18-25(33)21-10-12-22(27)13-11-21/h2-13,29H,14-15,17-18H2,1H3/b29-26+.
What are the key properties of 4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile?
4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile has a molecular weight of 457.97 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 71178504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).