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

C30H34N4O4 — CID 67178879

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

2-[2-[benzyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 67178879) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[2-[benzyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[benzyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• PubChem CID: 67178879
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: 2-[2-[benzyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• SMILES: COc1cccc(CN(CCC2CC(n3c(=O)[nH]c4ccccc43)CCN2C(=O)O)Cc2ccccc2)c1
• InChI: InChI=1S/C30H34N4O4/c1-38-26-11-7-10-23(18-26)21-32(20-22-8-3-2-4-9-22)16-14-24-19-25(15-17-33(24)30(36)37)34-28-13-6-5-12-27(28)31-29(34)35/h2-13,18,24-25H,14-17,19-21H2,1H3,(H,31,35)(H,36,37)
• InChIKey: SHHCLBUCZUPZLD-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 90.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-[benzyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (CID 67178879) is 2-[2-[benzyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

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

The canonical SMILES for 2-[2-[benzyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is COc1cccc(CN(CCC2CC(n3c(=O)[nH]c4ccccc43)CCN2C(=O)O)Cc2ccccc2)c1.

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

The InChIKey is SHHCLBUCZUPZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-38-26-11-7-10-23(18-26)21-32(20-22-8-3-2-4-9-22)16-14-24-19-25(15-17-33(24)30(36)37)34-28-13-6-5-12-27(28)31-29(34)35/h2-13,18,24-25H,14-17,19-21H2,1H3,(H,31,35)(H,36,37).

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

2-[2-[benzyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 514.63 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[benzyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67178879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).