N-benzyl-2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]propanamide

C28H27Cl4N3O2 — CID 173455589

About N-benzyl-2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]propanamide

N-benzyl-2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]propanamide (PubChem CID 173455589) has the molecular formula C28H27Cl4N3O2 and a molecular weight of 579.36 g/mol. Its IUPAC name is N-benzyl-2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]propanamide.

Molecular Properties

• Compound Name: N-benzyl-2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]propanamide
• PubChem CID: 173455589
• Molecular Formula: C28H27Cl4N3O2
• Molecular Weight: 579.36 g/mol
• Exact Mass: 577.09
• IUPAC Name: N-benzyl-2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]propanamide
• SMILES: CC(C(=O)NCc1ccccc1)N1C=CN(C(Cl)C(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C28H27Cl4N3O2/c1-19(28(36)33-16-20-5-3-2-4-6-20)34-13-14-35(18-34)27(32)26(21-7-10-23(29)11-8-21)37-17-22-9-12-24(30)15-25(22)31/h2-15,19,26-27H,16-18H2,1H3,(H,33,36)
• InChIKey: CTZIDPLMJHDCHA-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.36
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]propanamide?

The IUPAC name of N-benzyl-2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]propanamide (CID 173455589) is N-benzyl-2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]propanamide.

What is the SMILES notation for N-benzyl-2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]propanamide?

The canonical SMILES for N-benzyl-2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]propanamide is CC(C(=O)NCc1ccccc1)N1C=CN(C(Cl)C(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)C1.

What is the InChIKey of N-benzyl-2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]propanamide?

The InChIKey is CTZIDPLMJHDCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl4N3O2/c1-19(28(36)33-16-20-5-3-2-4-6-20)34-13-14-35(18-34)27(32)26(21-7-10-23(29)11-8-21)37-17-22-9-12-24(30)15-25(22)31/h2-15,19,26-27H,16-18H2,1H3,(H,33,36).

What are the key properties of N-benzyl-2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]propanamide?

N-benzyl-2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]propanamide has a molecular weight of 579.36 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]propanamide is sourced from PubChem (CID 173455589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).