N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide

C28H30ClN3O2 — CID 16972593

About N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide

N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide (PubChem CID 16972593) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
• PubChem CID: 16972593
• Molecular Formula: C28H30ClN3O2
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.20
• IUPAC Name: N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
• SMILES: Cc1cc(OCCCn2c(C(C)NC(=O)Cc3ccccc3)nc3ccccc32)cc(C)c1Cl
• InChI: InChI=1S/C28H30ClN3O2/c1-19-16-23(17-20(2)27(19)29)34-15-9-14-32-25-13-8-7-12-24(25)31-28(32)21(3)30-26(33)18-22-10-5-4-6-11-22/h4-8,10-13,16-17,21H,9,14-15,18H2,1-3H3,(H,30,33)
• InChIKey: PINUIQMLUBMCAS-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide?

The IUPAC name of N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide (CID 16972593) is N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide.

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

The canonical SMILES for N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide is Cc1cc(OCCCn2c(C(C)NC(=O)Cc3ccccc3)nc3ccccc32)cc(C)c1Cl.

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

The InChIKey is PINUIQMLUBMCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O2/c1-19-16-23(17-20(2)27(19)29)34-15-9-14-32-25-13-8-7-12-24(25)31-28(32)21(3)30-26(33)18-22-10-5-4-6-11-22/h4-8,10-13,16-17,21H,9,14-15,18H2,1-3H3,(H,30,33).

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

N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide has a molecular weight of 476.02 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide is sourced from PubChem (CID 16972593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).