N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide

C29H38N4O2 — CID 16981601

About N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide

N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide (PubChem CID 16981601) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide
• PubChem CID: 16981601
• Molecular Formula: C29H38N4O2
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.30
• IUPAC Name: N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide
• SMILES: CC(C)N(Cc1ccccc1)C(=O)Cn1c(CCCNC(=O)C2CCCCC2)nc2ccccc21
• InChI: InChI=1S/C29H38N4O2/c1-22(2)32(20-23-12-5-3-6-13-23)28(34)21-33-26-17-10-9-16-25(26)31-27(33)18-11-19-30-29(35)24-14-7-4-8-15-24/h3,5-6,9-10,12-13,16-17,22,24H,4,7-8,11,14-15,18-21H2,1-2H3,(H,30,35)
• InChIKey: AMDGFPMQDZXJPI-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide?

The IUPAC name of N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide (CID 16981601) is N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide is CC(C)N(Cc1ccccc1)C(=O)Cn1c(CCCNC(=O)C2CCCCC2)nc2ccccc21.

What is the InChIKey of N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide?

The InChIKey is AMDGFPMQDZXJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-22(2)32(20-23-12-5-3-6-13-23)28(34)21-33-26-17-10-9-16-25(26)31-27(33)18-11-19-30-29(35)24-14-7-4-8-15-24/h3,5-6,9-10,12-13,16-17,22,24H,4,7-8,11,14-15,18-21H2,1-2H3,(H,30,35).

What are the key properties of N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide?

N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide has a molecular weight of 474.65 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide is sourced from PubChem (CID 16981601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).