N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide

C27H33BrClN3O4 — CID 23555795

About N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide

N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide (PubChem CID 23555795) has the molecular formula C27H33BrClN3O4 and a molecular weight of 578.94 g/mol. Its IUPAC name is N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
• PubChem CID: 23555795
• Molecular Formula: C27H33BrClN3O4
• Molecular Weight: 578.94 g/mol
• Exact Mass: 577.13
• IUPAC Name: N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
• SMILES: COc1ccc(C(=O)N(CCC(C)C)Cc2nc(C)c(C)n2Cc2cc(Br)ccc2O)c(Cl)c1OC
• InChI: InChI=1S/C27H33BrClN3O4/c1-16(2)11-12-31(27(34)21-8-10-23(35-5)26(36-6)25(21)29)15-24-30-17(3)18(4)32(24)14-19-13-20(28)7-9-22(19)33/h7-10,13,16,33H,11-12,14-15H2,1-6H3
• InChIKey: ZYFLVKCLRIDLNV-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.94
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide?

The IUPAC name of N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide (CID 23555795) is N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide.

What is the SMILES notation for N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide?

The canonical SMILES for N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide is COc1ccc(C(=O)N(CCC(C)C)Cc2nc(C)c(C)n2Cc2cc(Br)ccc2O)c(Cl)c1OC.

What is the InChIKey of N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide?

The InChIKey is ZYFLVKCLRIDLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrClN3O4/c1-16(2)11-12-31(27(34)21-8-10-23(35-5)26(36-6)25(21)29)15-24-30-17(3)18(4)32(24)14-19-13-20(28)7-9-22(19)33/h7-10,13,16,33H,11-12,14-15H2,1-6H3.

What are the key properties of N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide?

N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide has a molecular weight of 578.94 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 23555795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).