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

C30H35N3O4 — CID 17008460

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

N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide (PubChem CID 17008460) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide
• PubChem CID: 17008460
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide
• SMILES: CCC(C)c1ccc(OCCCn2c(CNC(=O)c3ccc(OC)c(OC)c3)nc3ccccc32)cc1
• InChI: InChI=1S/C30H35N3O4/c1-5-21(2)22-11-14-24(15-12-22)37-18-8-17-33-26-10-7-6-9-25(26)32-29(33)20-31-30(34)23-13-16-27(35-3)28(19-23)36-4/h6-7,9-16,19,21H,5,8,17-18,20H2,1-4H3,(H,31,34)
• InChIKey: PTNWLZUYMCIPTP-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.97
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-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide (CID 17008460) is N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide is CCC(C)c1ccc(OCCCn2c(CNC(=O)c3ccc(OC)c(OC)c3)nc3ccccc32)cc1.

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

The InChIKey is PTNWLZUYMCIPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-5-21(2)22-11-14-24(15-12-22)37-18-8-17-33-26-10-7-6-9-25(26)32-29(33)20-31-30(34)23-13-16-27(35-3)28(19-23)36-4/h6-7,9-16,19,21H,5,8,17-18,20H2,1-4H3,(H,31,34).

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

N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 501.63 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 17008460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).