N-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide

C13H19N3O2 — CID 76891327

IUPACN-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC(C(N)=NO)c1ccccc1
InChIInChI=1S/C13H19N3O2/c1-9(2)8-11(17)15-12(13(14)16-18)10-6-4-3-5-7-10/h3-7,9,12,18H,8H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyMXPHTJXKFLNBJR-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.64
Rot. Bonds5

About N-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide

N-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide (PubChem CID 76891327) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide
PubChem CID76891327
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC(C(N)=NO)c1ccccc1
InChIInChI=1S/C13H19N3O2/c1-9(2)8-11(17)15-12(13(14)16-18)10-6-4-3-5-7-10/h3-7,9,12,18H,8H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyMXPHTJXKFLNBJR-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

(2R)-2-[2-(3-methylbutanoyl)hydrazinyl]-2-phenylacetamide
CID 33479134
(2S)-2-[2-(3-methylbutanoyl)hydrazinyl]-2-phenylacetamide
CID 33479136
3-methyl-N-[2-[2-(methylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide;hydrochloride
CID 119500815
N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiophene-3-carboxamide
CID 79808144
N-[2-[(3-amino-2,2-dimethylpropyl)-methylamino]-2-oxo-1-phenylethyl]-3-methylbutanamide;hydrochloride
CID 119653358
2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82095243
(2S)-2-phenyl-2-[[2-(propan-2-ylamino)acetyl]amino]acetamide
CID 66657978
(3Z)-3-amino-3-hydroxyimino-2-phenyl-N-propan-2-ylpropanamide
CID 55128874
N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide
CID 77059315
methyl 2-(3-methylpentanoylamino)-2-phenylacetate
CID 85168075
N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide
CID 107974192
N-(2-amino-2-hydroxyimino-1-phenylethyl)-1H-pyrazole-4-carboxamide
CID 76983689

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide?
The IUPAC name of N-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide (CID 76891327) is N-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide.
What is the SMILES notation for N-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide?
The canonical SMILES for N-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide is CC(C)CC(=O)NC(C(N)=NO)c1ccccc1.
What is the InChIKey of N-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide?
The InChIKey is MXPHTJXKFLNBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9(2)8-11(17)15-12(13(14)16-18)10-6-4-3-5-7-10/h3-7,9,12,18H,8H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of N-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide?
N-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide 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-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide is sourced from PubChem (CID 76891327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).