N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide

C31H44N4O2 — CID 16992642

About N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide

N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide (PubChem CID 16992642) has the molecular formula C31H44N4O2 and a molecular weight of 504.72 g/mol. Its IUPAC name is N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide
• PubChem CID: 16992642
• Molecular Formula: C31H44N4O2
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.35
• IUPAC Name: N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide
• SMILES: CC(C)CN(CC(C)C)C(=O)Cn1c(CCCCCNC(=O)CCc2ccccc2)nc2ccccc21
• InChI: InChI=1S/C31H44N4O2/c1-24(2)21-34(22-25(3)4)31(37)23-35-28-16-11-10-15-27(28)33-29(35)17-9-6-12-20-32-30(36)19-18-26-13-7-5-8-14-26/h5,7-8,10-11,13-16,24-25H,6,9,12,17-23H2,1-4H3,(H,32,36)
• InChIKey: RVWPXEZKXHWDQW-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	5.64
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-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide?

The IUPAC name of N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide (CID 16992642) is N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide.

What is the SMILES notation for N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide?

The canonical SMILES for N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide is CC(C)CN(CC(C)C)C(=O)Cn1c(CCCCCNC(=O)CCc2ccccc2)nc2ccccc21.

What is the InChIKey of N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide?

The InChIKey is RVWPXEZKXHWDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O2/c1-24(2)21-34(22-25(3)4)31(37)23-35-28-16-11-10-15-27(28)33-29(35)17-9-6-12-20-32-30(36)19-18-26-13-7-5-8-14-26/h5,7-8,10-11,13-16,24-25H,6,9,12,17-23H2,1-4H3,(H,32,36).

What are the key properties of N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide?

N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide has a molecular weight of 504.72 g/mol, XLogP of 5.64, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide is sourced from PubChem (CID 16992642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).