N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide

C30H35N3O4 — CID 16983867

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

N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide (PubChem CID 16983867) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
• PubChem CID: 16983867
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCCCc2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)cc1OC
• InChI: InChI=1S/C30H35N3O4/c1-21-12-14-24(19-22(21)2)37-18-8-17-33-26-10-6-5-9-25(26)32-29(33)11-7-16-31-30(34)23-13-15-27(35-3)28(20-23)36-4/h5-6,9-10,12-15,19-20H,7-8,11,16-18H2,1-4H3,(H,31,34)
• InChIKey: UOMGQYZXMPUQHW-UHFFFAOYSA-N
• XLogP: 5.50
• 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	5.50
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-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide (CID 16983867) is N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCCc2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)cc1OC.

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

The InChIKey is UOMGQYZXMPUQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-21-12-14-24(19-22(21)2)37-18-8-17-33-26-10-6-5-9-25(26)32-29(33)11-7-16-31-30(34)23-13-15-27(35-3)28(20-23)36-4/h5-6,9-10,12-15,19-20H,7-8,11,16-18H2,1-4H3,(H,31,34).

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

N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide has a molecular weight of 501.63 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 16983867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).