3-[benzyl-[(3-methoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C31H36N4O4 — CID 67177548

About 3-[benzyl-[(3-methoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

3-[benzyl-[(3-methoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 67177548) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is 3-[benzyl-[(3-methoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[benzyl-[(3-methoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
• PubChem CID: 67177548
• Molecular Formula: C31H36N4O4
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.27
• IUPAC Name: 3-[benzyl-[(3-methoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
• SMILES: COc1cccc(CN(CCCOC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)Cc2ccccc2)c1
• InChI: InChI=1S/C31H36N4O4/c1-38-27-12-7-11-25(21-27)23-33(22-24-9-3-2-4-10-24)17-8-20-39-31(37)34-18-15-26(16-19-34)35-29-14-6-5-13-28(29)32-30(35)36/h2-7,9-14,21,26H,8,15-20,22-23H2,1H3,(H,32,36)
• InChIKey: CQKGUFAECQCZSE-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 79.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(3-methoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The IUPAC name of 3-[benzyl-[(3-methoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 67177548) is 3-[benzyl-[(3-methoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for 3-[benzyl-[(3-methoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The canonical SMILES for 3-[benzyl-[(3-methoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is COc1cccc(CN(CCCOC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)Cc2ccccc2)c1.

What is the InChIKey of 3-[benzyl-[(3-methoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The InChIKey is CQKGUFAECQCZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-38-27-12-7-11-25(21-27)23-33(22-24-9-3-2-4-10-24)17-8-20-39-31(37)34-18-15-26(16-19-34)35-29-14-6-5-13-28(29)32-30(35)36/h2-7,9-14,21,26H,8,15-20,22-23H2,1H3,(H,32,36).

What are the key properties of 3-[benzyl-[(3-methoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

3-[benzyl-[(3-methoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-[(3-methoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67177548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).