N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide

C32H38N4O5 — CID 16984078

About N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide

N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide (PubChem CID 16984078) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 16984078
• Molecular Formula: C32H38N4O5
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.28
• IUPAC Name: N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)NCCCc2nc3ccccc3n2CC(=O)N(Cc2ccccc2)C(C)C)cc(OC)c1OC
• InChI: InChI=1S/C32H38N4O5/c1-22(2)35(20-23-12-7-6-8-13-23)30(37)21-36-26-15-10-9-14-25(26)34-29(36)16-11-17-33-32(38)24-18-27(39-3)31(41-5)28(19-24)40-4/h6-10,12-15,18-19,22H,11,16-17,20-21H2,1-5H3,(H,33,38)
• InChIKey: FHWUJLSEAHBNDD-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide (CID 16984078) is N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCCc2nc3ccccc3n2CC(=O)N(Cc2ccccc2)C(C)C)cc(OC)c1OC.

What is the InChIKey of N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?

The InChIKey is FHWUJLSEAHBNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-22(2)35(20-23-12-7-6-8-13-23)30(37)21-36-26-15-10-9-14-25(26)34-29(36)16-11-17-33-32(38)24-18-27(39-3)31(41-5)28(19-24)40-4/h6-10,12-15,18-19,22H,11,16-17,20-21H2,1-5H3,(H,33,38).

What are the key properties of N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?

N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide has a molecular weight of 558.68 g/mol, XLogP of 4.86, 13 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 16984078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).