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

C30H35N3O3 — CID 17010183

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

N-[1-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide (PubChem CID 17010183) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[1-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
• PubChem CID: 17010183
• Molecular Formula: C30H35N3O3
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.27
• IUPAC Name: N-[1-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
• SMILES: CCC(C)c1ccc(OCCCn2c(C(C)NC(=O)c3cccc(OC)c3)nc3ccccc32)cc1
• InChI: InChI=1S/C30H35N3O3/c1-5-21(2)23-14-16-25(17-15-23)36-19-9-18-33-28-13-7-6-12-27(28)32-29(33)22(3)31-30(34)24-10-8-11-26(20-24)35-4/h6-8,10-17,20-22H,5,9,18-19H2,1-4H3,(H,31,34)
• InChIKey: PPHCLBNFPNCKMC-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	6.52
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 N-[1-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide?

The IUPAC name of N-[1-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide (CID 17010183) is N-[1-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide.

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

The canonical SMILES for N-[1-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide is CCC(C)c1ccc(OCCCn2c(C(C)NC(=O)c3cccc(OC)c3)nc3ccccc32)cc1.

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

The InChIKey is PPHCLBNFPNCKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-5-21(2)23-14-16-25(17-15-23)36-19-9-18-33-28-13-7-6-12-27(28)32-29(33)22(3)31-30(34)24-10-8-11-26(20-24)35-4/h6-8,10-17,20-22H,5,9,18-19H2,1-4H3,(H,31,34).

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

N-[1-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide has a molecular weight of 485.63 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 17010183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).