N-[3-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide

C22H25Cl2N3O — CID 16981428

About N-[3-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide

N-[3-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide (PubChem CID 16981428) has the molecular formula C22H25Cl2N3O and a molecular weight of 418.37 g/mol. Its IUPAC name is N-[3-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
• PubChem CID: 16981428
• Molecular Formula: C22H25Cl2N3O
• Molecular Weight: 418.37 g/mol
• Exact Mass: 417.14
• IUPAC Name: N-[3-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)NCCCc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H25Cl2N3O/c1-22(2,3)21(28)25-12-6-9-20-26-18-7-4-5-8-19(18)27(20)14-15-10-11-16(23)17(24)13-15/h4-5,7-8,10-11,13H,6,9,12,14H2,1-3H3,(H,25,28)
• InChIKey: UDWJOKHYSZTQKR-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.37
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[3-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide (CID 16981428) is N-[3-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[3-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[3-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCCc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[3-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide?

The InChIKey is UDWJOKHYSZTQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O/c1-22(2,3)21(28)25-12-6-9-20-26-18-7-4-5-8-19(18)27(20)14-15-10-11-16(23)17(24)13-15/h4-5,7-8,10-11,13H,6,9,12,14H2,1-3H3,(H,25,28).

What are the key properties of N-[3-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide?

N-[3-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide has a molecular weight of 418.37 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 16981428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).