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

C36H38N4O4 — CID 67180745

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

2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 67180745) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is 2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• PubChem CID: 67180745
• Molecular Formula: C36H38N4O4
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.29
• IUPAC Name: 2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• SMILES: O=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1CCN(Cc1ccccc1)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C36H38N4O4/c41-35-37-32-16-8-9-17-33(32)40(35)31-20-22-39(36(42)43)30(23-31)19-21-38(24-27-11-3-1-4-12-27)25-29-15-7-10-18-34(29)44-26-28-13-5-2-6-14-28/h1-18,30-31H,19-26H2,(H,37,41)(H,42,43)
• InChIKey: KHZCDEQDHDOLLW-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 90.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (CID 67180745) is 2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

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

The canonical SMILES for 2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is O=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1CCN(Cc1ccccc1)Cc1ccccc1OCc1ccccc1.

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

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

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

2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 590.72 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67180745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).