N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide

C34H40N4O4 — CID 16979854

About N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 16979854) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 16979854
• Molecular Formula: C34H40N4O4
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.30
• IUPAC Name: N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCCc2nc3ccccc3n2CC(=O)N(Cc2ccccc2)C2CCCCC2)cc1OC
• InChI: InChI=1S/C34H40N4O4/c1-41-30-18-17-26(21-31(30)42-2)22-33(39)35-20-19-32-36-28-15-9-10-16-29(28)38(32)24-34(40)37(27-13-7-4-8-14-27)23-25-11-5-3-6-12-25/h3,5-6,9-12,15-18,21,27H,4,7-8,13-14,19-20,22-24H2,1-2H3,(H,35,39)
• InChIKey: MDNKKDFWDVTOMW-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 16979854) is N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide?

The canonical SMILES for N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NCCc2nc3ccccc3n2CC(=O)N(Cc2ccccc2)C2CCCCC2)cc1OC.

What is the InChIKey of N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is MDNKKDFWDVTOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-41-30-18-17-26(21-31(30)42-2)22-33(39)35-20-19-32-36-28-15-9-10-16-29(28)38(32)24-34(40)37(27-13-7-4-8-14-27)23-25-11-5-3-6-12-25/h3,5-6,9-12,15-18,21,27H,4,7-8,13-14,19-20,22-24H2,1-2H3,(H,35,39).

What are the key properties of N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide?

N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 568.72 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 16979854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).