N-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide

C13H19N3O2 — CID 76947753

IUPACN-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide
SMILESCCC(CC(N)=NO)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19N3O2/c1-3-11(8-12(14)16-18)15-13(17)10-6-4-9(2)5-7-10/h4-7,11,18H,3,8H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyVAOIRGNLGNDBLJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.64
Rot. Bonds5

About N-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide

N-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide (PubChem CID 76947753) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide
PubChem CID76947753
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide
SMILESCCC(CC(N)=NO)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19N3O2/c1-3-11(8-12(14)16-18)15-13(17)10-6-4-9(2)5-7-10/h4-7,11,18H,3,8H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyVAOIRGNLGNDBLJ-UHFFFAOYSA-N
XLogP1.64
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(1-amino-1-hydroxyiminopentan-3-yl)amino]ethyl]-4-methylbenzamide
CID 77026878
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide
CID 107728912
N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide
CID 76947874
N-(1-amino-1-hydroxyiminopentan-3-yl)-5-methylpyridine-3-carboxamide
CID 77072497
4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide
CID 43332996
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide
CID 55101444
N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide
CID 76977862
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3-bromo-5-chlorobenzamide
CID 107940559
N-(1-amino-1-hydroxyiminopentan-3-yl)-2,4,5-trimethylfuran-3-carboxamide
CID 77057575
N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-methylphenyl)acetamide
CID 76947804
4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-pentan-3-ylbenzamide
CID 17495617
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104671999

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide (CID 76947753) is N-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide is CCC(CC(N)=NO)NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide?
The InChIKey is VAOIRGNLGNDBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-11(8-12(14)16-18)15-13(17)10-6-4-9(2)5-7-10/h4-7,11,18H,3,8H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of N-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide?
N-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide has a molecular weight of 249.31 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide is sourced from PubChem (CID 76947753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).