3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one

C32H38N4O2 — CID 66784449

About 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one

3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one (PubChem CID 66784449) has the molecular formula C32H38N4O2 and a molecular weight of 510.68 g/mol. Its IUPAC name is 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one
• PubChem CID: 66784449
• Molecular Formula: C32H38N4O2
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.30
• IUPAC Name: 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccccc4)cc3)C2)nc2ccccc21
• InChI: InChI=1S/C32H38N4O2/c1-38-20-8-19-36-30-13-6-5-12-29(30)34-32(36)27-11-7-18-35(23-27)31(37)22-28(33)21-24-14-16-26(17-15-24)25-9-3-2-4-10-25/h2-6,9-10,12-17,27-28H,7-8,11,18-23,33H2,1H3
• InChIKey: NXYGQKBVHAXXLO-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 73.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one?

The IUPAC name of 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one (CID 66784449) is 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one.

What is the SMILES notation for 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one?

The canonical SMILES for 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccccc4)cc3)C2)nc2ccccc21.

What is the InChIKey of 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one?

The InChIKey is NXYGQKBVHAXXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2/c1-38-20-8-19-36-30-13-6-5-12-29(30)34-32(36)27-11-7-18-35(23-27)31(37)22-28(33)21-24-14-16-26(17-15-24)25-9-3-2-4-10-25/h2-6,9-10,12-17,27-28H,7-8,11,18-23,33H2,1H3.

What are the key properties of 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one?

3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one has a molecular weight of 510.68 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one is sourced from PubChem (CID 66784449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).