5-(2-chloro-3,4-dimethoxyphenyl)-N-[[4,5-dichloro-1-[(2-formamidophenyl)methyl]imidazol-2-yl]methyl]-4-methylpentanamide

C26H29Cl3N4O4 — CID 91127086

About 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[4,5-dichloro-1-[(2-formamidophenyl)methyl]imidazol-2-yl]methyl]-4-methylpentanamide

5-(2-chloro-3,4-dimethoxyphenyl)-N-[[4,5-dichloro-1-[(2-formamidophenyl)methyl]imidazol-2-yl]methyl]-4-methylpentanamide (PubChem CID 91127086) has the molecular formula C26H29Cl3N4O4 and a molecular weight of 567.90 g/mol. Its IUPAC name is 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[4,5-dichloro-1-[(2-formamidophenyl)methyl]imidazol-2-yl]methyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[4,5-dichloro-1-[(2-formamidophenyl)methyl]imidazol-2-yl]methyl]-4-methylpentanamide
• PubChem CID: 91127086
• Molecular Formula: C26H29Cl3N4O4
• Molecular Weight: 567.90 g/mol
• Exact Mass: 566.13
• IUPAC Name: 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[4,5-dichloro-1-[(2-formamidophenyl)methyl]imidazol-2-yl]methyl]-4-methylpentanamide
• SMILES: COc1ccc(CC(C)CCC(=O)NCc2nc(Cl)c(Cl)n2Cc2ccccc2NC=O)c(Cl)c1OC
• InChI: InChI=1S/C26H29Cl3N4O4/c1-16(12-17-9-10-20(36-2)24(37-3)23(17)27)8-11-22(35)30-13-21-32-25(28)26(29)33(21)14-18-6-4-5-7-19(18)31-15-34/h4-7,9-10,15-16H,8,11-14H2,1-3H3,(H,30,35)(H,31,34)
• InChIKey: PLYOFRWCNCJPOK-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.90
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[4,5-dichloro-1-[(2-formamidophenyl)methyl]imidazol-2-yl]methyl]-4-methylpentanamide?

The IUPAC name of 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[4,5-dichloro-1-[(2-formamidophenyl)methyl]imidazol-2-yl]methyl]-4-methylpentanamide (CID 91127086) is 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[4,5-dichloro-1-[(2-formamidophenyl)methyl]imidazol-2-yl]methyl]-4-methylpentanamide.

What is the SMILES notation for 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[4,5-dichloro-1-[(2-formamidophenyl)methyl]imidazol-2-yl]methyl]-4-methylpentanamide?

The canonical SMILES for 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[4,5-dichloro-1-[(2-formamidophenyl)methyl]imidazol-2-yl]methyl]-4-methylpentanamide is COc1ccc(CC(C)CCC(=O)NCc2nc(Cl)c(Cl)n2Cc2ccccc2NC=O)c(Cl)c1OC.

What is the InChIKey of 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[4,5-dichloro-1-[(2-formamidophenyl)methyl]imidazol-2-yl]methyl]-4-methylpentanamide?

The InChIKey is PLYOFRWCNCJPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl3N4O4/c1-16(12-17-9-10-20(36-2)24(37-3)23(17)27)8-11-22(35)30-13-21-32-25(28)26(29)33(21)14-18-6-4-5-7-19(18)31-15-34/h4-7,9-10,15-16H,8,11-14H2,1-3H3,(H,30,35)(H,31,34).

What are the key properties of 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[4,5-dichloro-1-[(2-formamidophenyl)methyl]imidazol-2-yl]methyl]-4-methylpentanamide?

5-(2-chloro-3,4-dimethoxyphenyl)-N-[[4,5-dichloro-1-[(2-formamidophenyl)methyl]imidazol-2-yl]methyl]-4-methylpentanamide has a molecular weight of 567.90 g/mol, XLogP of 5.75, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[4,5-dichloro-1-[(2-formamidophenyl)methyl]imidazol-2-yl]methyl]-4-methylpentanamide is sourced from PubChem (CID 91127086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).