3-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C30H36N4O3 — CID 71043665

About 3-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

3-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 71043665) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 3-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
• PubChem CID: 71043665
• Molecular Formula: C30H36N4O3
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.28
• IUPAC Name: 3-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
• SMILES: O=C(OCCCN(Cc1ccccc1)CC1C=CC=CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C30H36N4O3/c35-29-31-27-14-7-8-15-28(27)34(29)26-16-19-33(20-17-26)30(36)37-21-9-18-32(22-24-10-3-1-4-11-24)23-25-12-5-2-6-13-25/h1-8,10-12,14-15,25-26H,9,13,16-23H2,(H,31,35)
• InChIKey: LCPQJXYGENHWAA-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 70.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.13
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(cyclohexa-2,4-dien-1-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The IUPAC name of 3-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 71043665) is 3-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

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

The canonical SMILES for 3-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is O=C(OCCCN(Cc1ccccc1)CC1C=CC=CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

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

The InChIKey is LCPQJXYGENHWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c35-29-31-27-14-7-8-15-28(27)34(29)26-16-19-33(20-17-26)30(36)37-21-9-18-32(22-24-10-3-1-4-11-24)23-25-12-5-2-6-13-25/h1-8,10-12,14-15,25-26H,9,13,16-23H2,(H,31,35).

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

3-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 500.64 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 71043665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).