3-amino-1-[3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one

C31H38N4O3 — CID 66785016

About 3-amino-1-[3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one

3-amino-1-[3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one (PubChem CID 66785016) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 3-amino-1-[3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
• PubChem CID: 66785016
• Molecular Formula: C31H38N4O3
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.29
• IUPAC Name: 3-amino-1-[3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc4ccccc4c3)C2)nc2cccc(OC)c21
• InChI: InChI=1S/C31H38N4O3/c1-37-17-7-16-35-30-27(11-5-12-28(30)38-2)33-31(35)25-10-6-15-34(21-25)29(36)20-26(32)19-22-13-14-23-8-3-4-9-24(23)18-22/h3-5,8-9,11-14,18,25-26H,6-7,10,15-17,19-21,32H2,1-2H3
• InChIKey: OWWVOSZKNSYHGJ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

The IUPAC name of 3-amino-1-[3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one (CID 66785016) is 3-amino-1-[3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one.

What is the SMILES notation for 3-amino-1-[3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

The canonical SMILES for 3-amino-1-[3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc4ccccc4c3)C2)nc2cccc(OC)c21.

What is the InChIKey of 3-amino-1-[3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

The InChIKey is OWWVOSZKNSYHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-37-17-7-16-35-30-27(11-5-12-28(30)38-2)33-31(35)25-10-6-15-34(21-25)29(36)20-26(32)19-22-13-14-23-8-3-4-9-24(23)18-22/h3-5,8-9,11-14,18,25-26H,6-7,10,15-17,19-21,32H2,1-2H3.

What are the key properties of 3-amino-1-[3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

3-amino-1-[3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one has a molecular weight of 514.67 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one is sourced from PubChem (CID 66785016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).