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

C31H31N5O2 — CID 44588918

IUPAC4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide
SMILESCN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCc1ccccc1
InChIInChI=1S/C31H31N5O2/c1-35(30(38)25-10-6-3-7-11-25)26-16-17-28-27(20-26)33-31(36(28)19-18-22-8-4-2-5-9-22)34-29(37)24-14-12-23(21-32)13-15-24/h2,4-5,8-9,12-17,20,25H,3,6-7,10-11,18-19H2,1H3,(H,33,34,37)
InChIKeyMEUVGWZKYITVHU-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.95
Rot. Bonds7

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

4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide (PubChem CID 44588918) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide
PubChem CID44588918
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC Name4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide
SMILESCN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCc1ccccc1
InChIInChI=1S/C31H31N5O2/c1-35(30(38)25-10-6-3-7-11-25)26-16-17-28-27(20-26)33-31(36(28)19-18-22-8-4-2-5-9-22)34-29(37)24-14-12-23(21-32)13-15-24/h2,4-5,8-9,12-17,20,25H,3,6-7,10-11,18-19H2,1H3,(H,33,34,37)
InChIKeyMEUVGWZKYITVHU-UHFFFAOYSA-N
XLogP5.95
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide (CID 44588918) is 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide is CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCc1ccccc1.
What is the InChIKey of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide?
The InChIKey is MEUVGWZKYITVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-35(30(38)25-10-6-3-7-11-25)26-16-17-28-27(20-26)33-31(36(28)19-18-22-8-4-2-5-9-22)34-29(37)24-14-12-23(21-32)13-15-24/h2,4-5,8-9,12-17,20,25H,3,6-7,10-11,18-19H2,1H3,(H,33,34,37).
What are the key properties of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide?
4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide has a molecular weight of 505.62 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 44588918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).