N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide

C28H30ClN3O5 — CID 17009863

About N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide

N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 17009863) has the molecular formula C28H30ClN3O5 and a molecular weight of 524.02 g/mol. Its IUPAC name is N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 17009863
• Molecular Formula: C28H30ClN3O5
• Molecular Weight: 524.02 g/mol
• Exact Mass: 523.19
• IUPAC Name: N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)NC(C)c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)cc(OC)c1OC
• InChI: InChI=1S/C28H30ClN3O5/c1-18(30-28(33)19-16-24(34-2)26(36-4)25(17-19)35-3)27-31-22-8-5-6-9-23(22)32(27)14-7-15-37-21-12-10-20(29)11-13-21/h5-6,8-13,16-18H,7,14-15H2,1-4H3,(H,30,33)
• InChIKey: WBXFXMPZRUENKY-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.02
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide (CID 17009863) is N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(C)c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)cc(OC)c1OC.

What is the InChIKey of N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?

The InChIKey is WBXFXMPZRUENKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O5/c1-18(30-28(33)19-16-24(34-2)26(36-4)25(17-19)35-3)27-31-22-8-5-6-9-23(22)32(27)14-7-15-37-21-12-10-20(29)11-13-21/h5-6,8-13,16-18H,7,14-15H2,1-4H3,(H,30,33).

What are the key properties of N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?

N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 524.02 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 17009863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).