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

C36H39ClN4O4 — CID 67179874

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

3-[benzyl-[(3-phenoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride (PubChem CID 67179874) has the molecular formula C36H39ClN4O4 and a molecular weight of 627.19 g/mol. Its IUPAC name is 3-[benzyl-[(3-phenoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 3-[benzyl-[(3-phenoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride
• PubChem CID: 67179874
• Molecular Formula: C36H39ClN4O4
• Molecular Weight: 627.19 g/mol
• Exact Mass: 626.27
• IUPAC Name: 3-[benzyl-[(3-phenoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride
• SMILES: Cl.O=C(OCCCN(Cc1ccccc1)Cc1cccc(Oc2ccccc2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C36H38N4O4.ClH/c41-35-37-33-17-7-8-18-34(33)40(35)30-19-22-39(23-20-30)36(42)43-24-10-21-38(26-28-11-3-1-4-12-28)27-29-13-9-16-32(25-29)44-31-14-5-2-6-15-31;/h1-9,11-18,25,30H,10,19-24,26-27H2,(H,37,41);1H
• InChIKey: RAVKFHFXYSODRA-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 79.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.19
LogP ≤ 5	7.41
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-phenoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride?

The IUPAC name of 3-[benzyl-[(3-phenoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride (CID 67179874) is 3-[benzyl-[(3-phenoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride.

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

The canonical SMILES for 3-[benzyl-[(3-phenoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride is Cl.O=C(OCCCN(Cc1ccccc1)Cc1cccc(Oc2ccccc2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

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

The InChIKey is RAVKFHFXYSODRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4.ClH/c41-35-37-33-17-7-8-18-34(33)40(35)30-19-22-39(23-20-30)36(42)43-24-10-21-38(26-28-11-3-1-4-12-28)27-29-13-9-16-32(25-29)44-31-14-5-2-6-15-31;/h1-9,11-18,25,30H,10,19-24,26-27H2,(H,37,41);1H.

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

3-[benzyl-[(3-phenoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride has a molecular weight of 627.19 g/mol, XLogP of 7.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-[(3-phenoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 67179874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).