4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide

C32H33N5O3 — CID 44588946

IUPAC4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide
SMILESCOc1ccccc1CCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIInChI=1S/C32H33N5O3/c1-36(31(39)25-9-4-3-5-10-25)26-16-17-28-27(20-26)34-32(35-30(38)24-14-12-22(21-33)13-15-24)37(28)19-18-23-8-6-7-11-29(23)40-2/h6-8,11-17,20,25H,3-5,9-10,18-19H2,1-2H3,(H,34,35,38)
InChIKeyBEUCLPCKIJNJKN-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.95
Rot. Bonds8

About 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide

4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide (PubChem CID 44588946) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide
PubChem CID44588946
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC Name4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide
SMILESCOc1ccccc1CCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIInChI=1S/C32H33N5O3/c1-36(31(39)25-9-4-3-5-10-25)26-16-17-28-27(20-26)34-32(35-30(38)24-14-12-22(21-33)13-15-24)37(28)19-18-23-8-6-7-11-29(23)40-2/h6-8,11-17,20,25H,3-5,9-10,18-19H2,1-2H3,(H,34,35,38)
InChIKeyBEUCLPCKIJNJKN-UHFFFAOYSA-N
XLogP5.95
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide (CID 44588946) is 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide is COc1ccccc1CCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21.
What is the InChIKey of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide?
The InChIKey is BEUCLPCKIJNJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-36(31(39)25-9-4-3-5-10-25)26-16-17-28-27(20-26)34-32(35-30(38)24-14-12-22(21-33)13-15-24)37(28)19-18-23-8-6-7-11-29(23)40-2/h6-8,11-17,20,25H,3-5,9-10,18-19H2,1-2H3,(H,34,35,38).
What are the key properties of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide?
4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide has a molecular weight of 535.65 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 44588946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).