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

C30H33ClN4O3 — CID 67178931

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

3-[1-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 67178931) has the molecular formula C30H33ClN4O3 and a molecular weight of 533.07 g/mol. Its IUPAC name is 3-[1-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• PubChem CID: 67178931
• Molecular Formula: C30H33ClN4O3
• Molecular Weight: 533.07 g/mol
• Exact Mass: 532.22
• IUPAC Name: 3-[1-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• SMILES: CCC(C1CN(C(=O)O)CCC1n1c(=O)[nH]c2ccccc21)N(Cc1ccccc1)Cc1cccc(Cl)c1
• InChI: InChI=1S/C30H33ClN4O3/c1-2-26(34(18-21-9-4-3-5-10-21)19-22-11-8-12-23(31)17-22)24-20-33(30(37)38)16-15-27(24)35-28-14-7-6-13-25(28)32-29(35)36/h3-14,17,24,26-27H,2,15-16,18-20H2,1H3,(H,32,36)(H,37,38)
• InChIKey: LENXBUBFVYYVQZ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 81.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.07
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[1-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (CID 67178931) is 3-[1-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

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

The canonical SMILES for 3-[1-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is CCC(C1CN(C(=O)O)CCC1n1c(=O)[nH]c2ccccc21)N(Cc1ccccc1)Cc1cccc(Cl)c1.

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

The InChIKey is LENXBUBFVYYVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O3/c1-2-26(34(18-21-9-4-3-5-10-21)19-22-11-8-12-23(31)17-22)24-20-33(30(37)38)16-15-27(24)35-28-14-7-6-13-25(28)32-29(35)36/h3-14,17,24,26-27H,2,15-16,18-20H2,1H3,(H,32,36)(H,37,38).

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

3-[1-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 533.07 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67178931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).