N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide

C33H32ClN3O2 — CID 16979968

About N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide

N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide (PubChem CID 16979968) has the molecular formula C33H32ClN3O2 and a molecular weight of 538.09 g/mol. Its IUPAC name is N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide
• PubChem CID: 16979968
• Molecular Formula: C33H32ClN3O2
• Molecular Weight: 538.09 g/mol
• Exact Mass: 537.22
• IUPAC Name: N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide
• SMILES: Cc1cc(OCCCn2c(CCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)ccc1Cl
• InChI: InChI=1S/C33H32ClN3O2/c1-24-22-28(16-17-29(24)34)39-21-7-20-37-31-11-6-5-10-30(31)36-32(37)18-19-35-33(38)23-25-12-14-27(15-13-25)26-8-3-2-4-9-26/h2-6,8-17,22H,7,18-21,23H2,1H3,(H,35,38)
• InChIKey: OBJIWDUYJFOXSQ-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.09
LogP ≤ 5	7.04
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-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide?

The IUPAC name of N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide (CID 16979968) is N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide.

What is the SMILES notation for N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide?

The canonical SMILES for N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide is Cc1cc(OCCCn2c(CCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)ccc1Cl.

What is the InChIKey of N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide?

The InChIKey is OBJIWDUYJFOXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O2/c1-24-22-28(16-17-29(24)34)39-21-7-20-37-31-11-6-5-10-30(31)36-32(37)18-19-35-33(38)23-25-12-14-27(15-13-25)26-8-3-2-4-9-26/h2-6,8-17,22H,7,18-21,23H2,1H3,(H,35,38).

What are the key properties of N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide?

N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide has a molecular weight of 538.09 g/mol, XLogP of 7.04, 11 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-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 16979968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).