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

C30H33ClN4O3 — CID 67177534

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

3-[benzyl-[(4-chlorophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 67177534) has the molecular formula C30H33ClN4O3 and a molecular weight of 533.07 g/mol. Its IUPAC name is 3-[benzyl-[(4-chlorophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[benzyl-[(4-chlorophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
• PubChem CID: 67177534
• Molecular Formula: C30H33ClN4O3
• Molecular Weight: 533.07 g/mol
• Exact Mass: 532.22
• IUPAC Name: 3-[benzyl-[(4-chlorophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
• SMILES: O=C(OCCCN(Cc1ccccc1)Cc1ccc(Cl)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C30H33ClN4O3/c31-25-13-11-24(12-14-25)22-33(21-23-7-2-1-3-8-23)17-6-20-38-30(37)34-18-15-26(16-19-34)35-28-10-5-4-9-27(28)32-29(35)36/h1-5,7-14,26H,6,15-22H2,(H,32,36)
• InChIKey: WLODWFYKWLOZMA-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 70.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.07
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[benzyl-[(4-chlorophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 67177534) is 3-[benzyl-[(4-chlorophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

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

The canonical SMILES for 3-[benzyl-[(4-chlorophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is O=C(OCCCN(Cc1ccccc1)Cc1ccc(Cl)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

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

The InChIKey is WLODWFYKWLOZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O3/c31-25-13-11-24(12-14-25)22-33(21-23-7-2-1-3-8-23)17-6-20-38-30(37)34-18-15-26(16-19-34)35-28-10-5-4-9-27(28)32-29(35)36/h1-5,7-14,26H,6,15-22H2,(H,32,36).

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

3-[benzyl-[(4-chlorophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 533.07 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-[(4-chlorophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67177534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).