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

C30H34Cl2N4O3 — CID 67179804

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

[(2S)-2-[benzyl-[(3-chlorophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride (PubChem CID 67179804) has the molecular formula C30H34Cl2N4O3 and a molecular weight of 569.53 g/mol. Its IUPAC name is [(2S)-2-[benzyl-[(3-chlorophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [(2S)-2-[benzyl-[(3-chlorophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride
• PubChem CID: 67179804
• Molecular Formula: C30H34Cl2N4O3
• Molecular Weight: 569.53 g/mol
• Exact Mass: 568.20
• IUPAC Name: [(2S)-2-[benzyl-[(3-chlorophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride
• SMILES: C[C@@H](COC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(Cc1ccccc1)Cc1cccc(Cl)c1.Cl
• InChI: InChI=1S/C30H33ClN4O3.ClH/c1-22(34(19-23-8-3-2-4-9-23)20-24-10-7-11-25(31)18-24)21-38-30(37)33-16-14-26(15-17-33)35-28-13-6-5-12-27(28)32-29(35)36;/h2-13,18,22,26H,14-17,19-21H2,1H3,(H,32,36);1H/t22-;/m0./s1
• InChIKey: XIBONEKHYPWXEV-FTBISJDPSA-N
• XLogP: 6.27
• TPSA: 70.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[benzyl-[(3-chlorophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride (CID 67179804) is [(2S)-2-[benzyl-[(3-chlorophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride.

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

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

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

The InChIKey is XIBONEKHYPWXEV-FTBISJDPSA-N. The full InChI is InChI=1S/C30H33ClN4O3.ClH/c1-22(34(19-23-8-3-2-4-9-23)20-24-10-7-11-25(31)18-24)21-38-30(37)33-16-14-26(15-17-33)35-28-13-6-5-12-27(28)32-29(35)36;/h2-13,18,22,26H,14-17,19-21H2,1H3,(H,32,36);1H/t22-;/m0./s1.

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

[(2S)-2-[benzyl-[(3-chlorophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride has a molecular weight of 569.53 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[benzyl-[(3-chlorophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 67179804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).