5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide

C30H33BrN4O3 — CID 23108160

About 5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide

5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide (PubChem CID 23108160) has the molecular formula C30H33BrN4O3 and a molecular weight of 577.52 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide
• PubChem CID: 23108160
• Molecular Formula: C30H33BrN4O3
• Molecular Weight: 577.52 g/mol
• Exact Mass: 576.17
• IUPAC Name: 5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide
• SMILES: Cc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCC(CO)CC3)cc2)cc1C
• InChI: InChI=1S/C30H33BrN4O3/c1-20-3-4-24(15-21(20)2)17-32-34-30(38)27-16-26(31)9-10-28(27)33-29(37)25-7-5-22(6-8-25)18-35-13-11-23(19-36)12-14-35/h3-10,15-17,23,36H,11-14,18-19H2,1-2H3,(H,33,37)(H,34,38)/b32-17+
• InChIKey: HWWDSMCEAVFMCY-VTNSRFBWSA-N
• XLogP: 5.29
• TPSA: 94.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide?

The IUPAC name of 5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide (CID 23108160) is 5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide.

What is the SMILES notation for 5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide?

The canonical SMILES for 5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide is Cc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCC(CO)CC3)cc2)cc1C.

What is the InChIKey of 5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide?

The InChIKey is HWWDSMCEAVFMCY-VTNSRFBWSA-N. The full InChI is InChI=1S/C30H33BrN4O3/c1-20-3-4-24(15-21(20)2)17-32-34-30(38)27-16-26(31)9-10-28(27)33-29(37)25-7-5-22(6-8-25)18-35-13-11-23(19-36)12-14-35/h3-10,15-17,23,36H,11-14,18-19H2,1-2H3,(H,33,37)(H,34,38)/b32-17+.

What are the key properties of 5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide?

5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide has a molecular weight of 577.52 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide is sourced from PubChem (CID 23108160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).