4-[2-(5-bromo-2-hexoxybenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide

C25H32BrN3O4 — CID 17343509

IUPAC4-[2-(5-bromo-2-hexoxybenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NNC(=O)CCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C25H32BrN3O4/c1-4-5-6-7-14-33-22-11-10-19(26)16-20(22)25(32)29-28-24(31)13-12-23(30)27-21-15-17(2)8-9-18(21)3/h8-11,15-16H,4-7,12-14H2,1-3H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyFYAKANKPMBHFNO-UHFFFAOYSA-N
MW518.45 g/mol
LogP5.20
Rot. Bonds11

About 4-[2-(5-bromo-2-hexoxybenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide

4-[2-(5-bromo-2-hexoxybenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide (PubChem CID 17343509) has the molecular formula C25H32BrN3O4 and a molecular weight of 518.45 g/mol. Its IUPAC name is 4-[2-(5-bromo-2-hexoxybenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-(5-bromo-2-hexoxybenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
PubChem CID17343509
Molecular FormulaC25H32BrN3O4
Molecular Weight518.45 g/mol
Exact Mass517.16
IUPAC Name4-[2-(5-bromo-2-hexoxybenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NNC(=O)CCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C25H32BrN3O4/c1-4-5-6-7-14-33-22-11-10-19(26)16-20(22)25(32)29-28-24(31)13-12-23(30)27-21-15-17(2)8-9-18(21)3/h8-11,15-16H,4-7,12-14H2,1-3H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyFYAKANKPMBHFNO-UHFFFAOYSA-N
XLogP5.20
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.45
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethylphenyl)-4-[2-(2-hexoxybenzoyl)hydrazinyl]-4-oxobutanamide
CID 4942283
4-[2-(5-bromo-2-propoxybenzoyl)hydrazinyl]-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 17351757
N-(2,5-dimethylphenyl)-4-oxo-4-(2-tetradecanoylhydrazinyl)butanamide
CID 54792025
5-bromo-2-hexoxy-N'-(2-methylbenzoyl)benzohydrazide
CID 17343483
5-bromo-2-hexoxy-N'-(3-methylbenzoyl)benzohydrazide
CID 17343478
5-bromo-2-butoxy-N'-[2-(4-methylphenoxy)acetyl]benzohydrazide
CID 17350231
5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17343784
5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
5-bromo-2-butoxy-N'-(3-phenylpropanoyl)benzohydrazide
CID 17350208
4-[2-[5-bromo-2-(3-methylbutoxy)benzoyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 17350890
5-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-2-hexoxybenzohydrazide
CID 17343536
4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 17353033

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-2-hexoxybenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-(5-bromo-2-hexoxybenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide (CID 17343509) is 4-[2-(5-bromo-2-hexoxybenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-(5-bromo-2-hexoxybenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-(5-bromo-2-hexoxybenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide is CCCCCCOc1ccc(Br)cc1C(=O)NNC(=O)CCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of 4-[2-(5-bromo-2-hexoxybenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
The InChIKey is FYAKANKPMBHFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O4/c1-4-5-6-7-14-33-22-11-10-19(26)16-20(22)25(32)29-28-24(31)13-12-23(30)27-21-15-17(2)8-9-18(21)3/h8-11,15-16H,4-7,12-14H2,1-3H3,(H,27,30)(H,28,31)(H,29,32).
What are the key properties of 4-[2-(5-bromo-2-hexoxybenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
4-[2-(5-bromo-2-hexoxybenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide has a molecular weight of 518.45 g/mol, XLogP of 5.20, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-2-hexoxybenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 17343509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).