N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

C23H27BrClN3O3 — CID 4260654

About N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (PubChem CID 4260654) has the molecular formula C23H27BrClN3O3 and a molecular weight of 508.84 g/mol. Its IUPAC name is N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
• PubChem CID: 4260654
• Molecular Formula: C23H27BrClN3O3
• Molecular Weight: 508.84 g/mol
• Exact Mass: 507.09
• IUPAC Name: N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
• SMILES: CCCCOc1ccc(C=NNC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)cc1Br
• InChI: InChI=1S/C23H27BrClN3O3/c1-4-5-12-31-20-11-10-16(13-18(20)24)14-26-28-23(30)21(15(2)3)27-22(29)17-8-6-7-9-19(17)25/h6-11,13-15,21H,4-5,12H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: HDTGTSYWZIJWKW-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.84
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?

The IUPAC name of N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (CID 4260654) is N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.

What is the SMILES notation for N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?

The canonical SMILES for N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is CCCCOc1ccc(C=NNC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)cc1Br.

What is the InChIKey of N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?

The InChIKey is HDTGTSYWZIJWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClN3O3/c1-4-5-12-31-20-11-10-16(13-18(20)24)14-26-28-23(30)21(15(2)3)27-22(29)17-8-6-7-9-19(17)25/h6-11,13-15,21H,4-5,12H2,1-3H3,(H,27,29)(H,28,30).

What are the key properties of N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?

N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide has a molecular weight of 508.84 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 4260654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).