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

C28H30ClN3O2 — CID 16978995

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

N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide (PubChem CID 16978995) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
• PubChem CID: 16978995
• Molecular Formula: C28H30ClN3O2
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.20
• IUPAC Name: N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
• SMILES: Cc1cc(OCCCn2c(CCNC(=O)Cc3ccccc3)nc3ccccc32)cc(C)c1Cl
• InChI: InChI=1S/C28H30ClN3O2/c1-20-17-23(18-21(2)28(20)29)34-16-8-15-32-25-12-7-6-11-24(25)31-26(32)13-14-30-27(33)19-22-9-4-3-5-10-22/h3-7,9-12,17-18H,8,13-16,19H2,1-2H3,(H,30,33)
• InChIKey: UNJRXAXGQXJPRL-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	5.68
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-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide?

The IUPAC name of N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide (CID 16978995) is N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide.

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

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

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

The InChIKey is UNJRXAXGQXJPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O2/c1-20-17-23(18-21(2)28(20)29)34-16-8-15-32-25-12-7-6-11-24(25)31-26(32)13-14-30-27(33)19-22-9-4-3-5-10-22/h3-7,9-12,17-18H,8,13-16,19H2,1-2H3,(H,30,33).

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

N-[2-[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 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide is sourced from PubChem (CID 16978995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).