3-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxybenzonitrile

C37H44N6O3 — CID 54131742

About 3-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxybenzonitrile

3-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxybenzonitrile (PubChem CID 54131742) has the molecular formula C37H44N6O3 and a molecular weight of 620.80 g/mol. Its IUPAC name is 3-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxybenzonitrile.

Molecular Properties

• Compound Name: 3-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxybenzonitrile
• PubChem CID: 54131742
• Molecular Formula: C37H44N6O3
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.35
• IUPAC Name: 3-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxybenzonitrile
• SMILES: CCOCCn1c(NC2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(C#N)ccc4OC)C3)CC2)nc2ccccc21
• InChI: InChI=1S/C37H44N6O3/c1-3-46-24-23-43-33-12-8-7-11-32(33)40-36(43)39-30-15-19-41(20-16-30)21-17-37(29-9-5-4-6-10-29)18-22-42(27-37)35(44)31-25-28(26-38)13-14-34(31)45-2/h4-14,25,30H,3,15-24,27H2,1-2H3,(H,39,40)
• InChIKey: NUVVXEPYRSXPEJ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 95.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxybenzonitrile?

The IUPAC name of 3-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxybenzonitrile (CID 54131742) is 3-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxybenzonitrile.

What is the SMILES notation for 3-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxybenzonitrile?

The canonical SMILES for 3-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxybenzonitrile is CCOCCn1c(NC2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(C#N)ccc4OC)C3)CC2)nc2ccccc21.

What is the InChIKey of 3-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxybenzonitrile?

The InChIKey is NUVVXEPYRSXPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O3/c1-3-46-24-23-43-33-12-8-7-11-32(33)40-36(43)39-30-15-19-41(20-16-30)21-17-37(29-9-5-4-6-10-29)18-22-42(27-37)35(44)31-25-28(26-38)13-14-34(31)45-2/h4-14,25,30H,3,15-24,27H2,1-2H3,(H,39,40).

What are the key properties of 3-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxybenzonitrile?

3-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxybenzonitrile has a molecular weight of 620.80 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxybenzonitrile is sourced from PubChem (CID 54131742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).