2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C31H34N4O3 — CID 67179870

About 2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 67179870) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
• PubChem CID: 67179870
• Molecular Formula: C31H34N4O3
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.26
• IUPAC Name: 2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
• SMILES: O=C(OCCN(C/C=C/c1ccccc1)Cc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C31H34N4O3/c36-30-32-28-15-7-8-16-29(28)35(30)27-17-20-34(21-18-27)31(37)38-23-22-33(24-26-12-5-2-6-13-26)19-9-14-25-10-3-1-4-11-25/h1-16,27H,17-24H2,(H,32,36)/b14-9+
• InChIKey: LLBKVXHESFJLGO-NTEUORMPSA-N
• XLogP: 5.32
• TPSA: 70.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The IUPAC name of 2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 67179870) is 2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for 2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The canonical SMILES for 2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is O=C(OCCN(C/C=C/c1ccccc1)Cc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of 2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The InChIKey is LLBKVXHESFJLGO-NTEUORMPSA-N. The full InChI is InChI=1S/C31H34N4O3/c36-30-32-28-15-7-8-16-29(28)35(30)27-17-20-34(21-18-27)31(37)38-23-22-33(24-26-12-5-2-6-13-26)19-9-14-25-10-3-1-4-11-25/h1-16,27H,17-24H2,(H,32,36)/b14-9+.

What are the key properties of 2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67179870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).