N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide

C30H35N3O3 — CID 17010184

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

N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide (PubChem CID 17010184) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
• PubChem CID: 17010184
• Molecular Formula: C30H35N3O3
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.27
• IUPAC Name: N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)NC(C)c2nc3ccccc3n2CCCOc2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C30H35N3O3/c1-21(31-29(34)22-10-8-11-25(20-22)35-5)28-32-26-12-6-7-13-27(26)33(28)18-9-19-36-24-16-14-23(15-17-24)30(2,3)4/h6-8,10-17,20-21H,9,18-19H2,1-5H3,(H,31,34)
• InChIKey: NQRIONGBCPQDQB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	6.30
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-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide?

The IUPAC name of N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide (CID 17010184) is N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide.

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

The canonical SMILES for N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(C)c2nc3ccccc3n2CCCOc2ccc(C(C)(C)C)cc2)c1.

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

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

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

N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide has a molecular weight of 485.63 g/mol, XLogP of 6.30, 9 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-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 17010184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).