[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate

C29H27BrN4O5 — CID 5211946

IUPAC[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C29H27BrN4O5/c30-21-8-6-7-20(17-21)29(38)39-23-15-13-19(14-16-23)18-31-34-28(37)27(36)33-25-12-5-4-11-24(25)26(35)32-22-9-2-1-3-10-22/h4-8,11-18,22H,1-3,9-10H2,(H,32,35)(H,33,36)(H,34,37)
InChIKeyNQYZCVKTPAURGN-UHFFFAOYSA-N
MW591.46 g/mol
LogP4.82
Rot. Bonds7

About [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate

[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 5211946) has the molecular formula C29H27BrN4O5 and a molecular weight of 591.46 g/mol. Its IUPAC name is [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
PubChem CID5211946
Molecular FormulaC29H27BrN4O5
Molecular Weight591.46 g/mol
Exact Mass590.12
IUPAC Name[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C29H27BrN4O5/c30-21-8-6-7-20(17-21)29(38)39-23-15-13-19(14-16-23)18-31-34-28(37)27(36)33-25-12-5-4-11-24(25)26(35)32-22-9-2-1-3-10-22/h4-8,11-18,22H,1-3,9-10H2,(H,32,35)(H,33,36)(H,34,37)
InChIKeyNQYZCVKTPAURGN-UHFFFAOYSA-N
XLogP4.82
TPSA125.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.46
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(Z)-(4-butoxyphenyl)methylideneamino]-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide
CID 6009307
N'-[(4-chlorophenyl)methylideneamino]-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide
CID 3571504
[4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6056663
[3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4057030
[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 4225711
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3844710
N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[(2-hydroxy-5-methoxyphenyl)methylideneamino]oxamide
CID 3520611
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060162
[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5235607
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide
CID 5076013
N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[(2,4-dihydroxyphenyl)methylideneamino]oxamide
CID 4207988
[4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6117413

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 5211946) is [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is O=C(NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1.
What is the InChIKey of [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The InChIKey is NQYZCVKTPAURGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN4O5/c30-21-8-6-7-20(17-21)29(38)39-23-15-13-19(14-16-23)18-31-34-28(37)27(36)33-25-12-5-4-11-24(25)26(35)32-22-9-2-1-3-10-22/h4-8,11-18,22H,1-3,9-10H2,(H,32,35)(H,33,36)(H,34,37).
What are the key properties of [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 591.46 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 5211946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).