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

C28H30ClN3O2 — CID 16986079

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

N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide (PubChem CID 16986079) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide
• PubChem CID: 16986079
• Molecular Formula: C28H30ClN3O2
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.20
• IUPAC Name: N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide
• SMILES: O=C(CCc1ccccc1)NCCCc1nc2ccccc2n1CCCOc1ccccc1Cl
• InChI: InChI=1S/C28H30ClN3O2/c29-23-12-4-7-15-26(23)34-21-9-20-32-25-14-6-5-13-24(25)31-27(32)16-8-19-30-28(33)18-17-22-10-2-1-3-11-22/h1-7,10-15H,8-9,16-21H2,(H,30,33)
• InChIKey: SUZJEGZOSRSLLA-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	5.84
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-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide?

The IUPAC name of N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide (CID 16986079) is N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide.

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

The canonical SMILES for N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NCCCc1nc2ccccc2n1CCCOc1ccccc1Cl.

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

The InChIKey is SUZJEGZOSRSLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O2/c29-23-12-4-7-15-26(23)34-21-9-20-32-25-14-6-5-13-24(25)31-27(32)16-8-19-30-28(33)18-17-22-10-2-1-3-11-22/h1-7,10-15H,8-9,16-21H2,(H,30,33).

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

N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide has a molecular weight of 476.02 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide is sourced from PubChem (CID 16986079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).