N-[1-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide

C27H28ClN3O2 — CID 16970511

About N-[1-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide

N-[1-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide (PubChem CID 16970511) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is N-[1-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[1-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide
• PubChem CID: 16970511
• Molecular Formula: C27H28ClN3O2
• Molecular Weight: 461.99 g/mol
• Exact Mass: 461.19
• IUPAC Name: N-[1-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide
• SMILES: CC(NC(=O)CCc1ccccc1)c1nc2ccccc2n1CCCOc1ccccc1Cl
• InChI: InChI=1S/C27H28ClN3O2/c1-20(29-26(32)17-16-21-10-3-2-4-11-21)27-30-23-13-6-7-14-24(23)31(27)18-9-19-33-25-15-8-5-12-22(25)28/h2-8,10-15,20H,9,16-19H2,1H3,(H,29,32)
• InChIKey: SUFWWMCEKWTYQO-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.99
LogP ≤ 5	5.97
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-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide?

The IUPAC name of N-[1-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide (CID 16970511) is N-[1-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide.

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

The canonical SMILES for N-[1-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide is CC(NC(=O)CCc1ccccc1)c1nc2ccccc2n1CCCOc1ccccc1Cl.

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

The InChIKey is SUFWWMCEKWTYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-20(29-26(32)17-16-21-10-3-2-4-11-21)27-30-23-13-6-7-14-24(23)31(27)18-9-19-33-25-15-8-5-12-22(25)28/h2-8,10-15,20H,9,16-19H2,1H3,(H,29,32).

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

N-[1-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide has a molecular weight of 461.99 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 16970511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).