N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide

C31H37N3O4 — CID 16983842

About N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide

N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide (PubChem CID 16983842) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
• PubChem CID: 16983842
• Molecular Formula: C31H37N3O4
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.28
• IUPAC Name: N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
• SMILES: CCC(C)c1ccc(OCCn2c(CCCNC(=O)c3ccc(OC)c(OC)c3)nc3ccccc32)cc1
• InChI: InChI=1S/C31H37N3O4/c1-5-22(2)23-12-15-25(16-13-23)38-20-19-34-27-10-7-6-9-26(27)33-30(34)11-8-18-32-31(35)24-14-17-28(36-3)29(21-24)37-4/h6-7,9-10,12-17,21-22H,5,8,11,18-20H2,1-4H3,(H,32,35)
• InChIKey: ZSNVCZKVUWZSRV-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	6.01
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 N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide (CID 16983842) is N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide is CCC(C)c1ccc(OCCn2c(CCCNC(=O)c3ccc(OC)c(OC)c3)nc3ccccc32)cc1.

What is the InChIKey of N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide?

The InChIKey is ZSNVCZKVUWZSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-5-22(2)23-12-15-25(16-13-23)38-20-19-34-27-10-7-6-9-26(27)33-30(34)11-8-18-32-31(35)24-14-17-28(36-3)29(21-24)37-4/h6-7,9-10,12-17,21-22H,5,8,11,18-20H2,1-4H3,(H,32,35).

What are the key properties of N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide?

N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide has a molecular weight of 515.65 g/mol, XLogP of 6.01, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 16983842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).