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

C33H38N4O3 — CID 16979692

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

N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 16979692) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 16979692
• Molecular Formula: C33H38N4O3
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.29
• IUPAC Name: N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCCc2nc3ccccc3n2CC(=O)N(Cc2ccccc2)C2CCCCC2)cc1
• InChI: InChI=1S/C33H38N4O3/c1-40-28-18-16-25(17-19-28)22-32(38)34-21-20-31-35-29-14-8-9-15-30(29)37(31)24-33(39)36(27-12-6-3-7-13-27)23-26-10-4-2-5-11-26/h2,4-5,8-11,14-19,27H,3,6-7,12-13,20-24H2,1H3,(H,34,38)
• InChIKey: LMAPESXVMWLTQN-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(4-methoxyphenyl)acetamide (CID 16979692) is N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCCc2nc3ccccc3n2CC(=O)N(Cc2ccccc2)C2CCCCC2)cc1.

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

The InChIKey is LMAPESXVMWLTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-40-28-18-16-25(17-19-28)22-32(38)34-21-20-31-35-29-14-8-9-15-30(29)37(31)24-33(39)36(27-12-6-3-7-13-27)23-26-10-4-2-5-11-26/h2,4-5,8-11,14-19,27H,3,6-7,12-13,20-24H2,1H3,(H,34,38).

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

N-[2-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 538.69 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 16979692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).