2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid

C17H21N3O4 — CID 3722549

IUPAC2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(NN=Cc1ccccc1C(=O)O)C(=O)NC1CCCCCC1
InChIInChI=1S/C17H21N3O4/c21-15(19-13-8-3-1-2-4-9-13)16(22)20-18-11-12-7-5-6-10-14(12)17(23)24/h5-7,10-11,13H,1-4,8-9H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyFKYJAWKLUUCLHB-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.67
Rot. Bonds4

About 2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid

2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 3722549) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID3722549
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(NN=Cc1ccccc1C(=O)O)C(=O)NC1CCCCCC1
InChIInChI=1S/C17H21N3O4/c21-15(19-13-8-3-1-2-4-9-13)16(22)20-18-11-12-7-5-6-10-14(12)17(23)24/h5-7,10-11,13H,1-4,8-9H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyFKYJAWKLUUCLHB-UHFFFAOYSA-N
XLogP1.67
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[(Z)-(cyclopentanecarbonylhydrazinylidene)methyl]benzoic acid
CID 26871360
N-cyclopentyl-N'-[(Z)-(2-ethoxyphenyl)methylideneamino]oxamide
CID 94846855
2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid
CID 6907785
N-cycloheptyl-N'-[(Z)-furan-2-ylmethylideneamino]oxamide
CID 126011096
N'-[(Z)-(4-bromophenyl)methylideneamino]-N-cyclohexyloxamide
CID 94844327
N-cyclopentyl-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]oxamide
CID 136863405
N'-[(Z)-(3-bromophenyl)methylideneamino]-N-cyclohexyloxamide
CID 94844326
2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 94847399
2-[(Z)-[(2-piperidin-1-ylacetyl)hydrazinylidene]methyl]benzoic acid
CID 5426518
N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[(2,4-dihydroxyphenyl)methylideneamino]oxamide
CID 4207988
N-cyclopropyl-N'-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]oxamide
CID 9352177
N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexyloxamide
CID 94836524

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid (CID 3722549) is 2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is O=C(NN=Cc1ccccc1C(=O)O)C(=O)NC1CCCCCC1.
What is the InChIKey of 2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is FKYJAWKLUUCLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c21-15(19-13-8-3-1-2-4-9-13)16(22)20-18-11-12-7-5-6-10-14(12)17(23)24/h5-7,10-11,13H,1-4,8-9H2,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 3722549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).