N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide

C12H17N3O3 — CID 76987839

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide
SMILESCC(CC(N)=NO)N(C)C(=O)c1cccc(O)c1
InChIInChI=1S/C12H17N3O3/c1-8(6-11(13)14-18)15(2)12(17)9-4-3-5-10(16)7-9/h3-5,7-8,16,18H,6H2,1-2H3,(H2,13,14)
InChIKeyQWMOZRVPLCJXRZ-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.99
Rot. Bonds4

About N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide

N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide (PubChem CID 76987839) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide
PubChem CID76987839
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide
SMILESCC(CC(N)=NO)N(C)C(=O)c1cccc(O)c1
InChIInChI=1S/C12H17N3O3/c1-8(6-11(13)14-18)15(2)12(17)9-4-3-5-10(16)7-9/h3-5,7-8,16,18H,6H2,1-2H3,(H2,13,14)
InChIKeyQWMOZRVPLCJXRZ-UHFFFAOYSA-N
XLogP0.99
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-amino-4-hydroxyiminobutan-2-yl)-3-(dimethylamino)-N-methylbenzamide
CID 76987732
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide
CID 76987704
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylquinoline-6-carboxamide
CID 76987444
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide
CID 76987759
3-hydroxy-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 113366826
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide
CID 77072544
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-N-ethyl-3-hydroxybenzamide
CID 54987785
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide
CID 76987520
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,4-dibromo-N-methylbenzamide
CID 107940566
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,4-dimethylthiophene-3-carboxamide
CID 79808249
3-N-(1-aminopropan-2-yl)-3-N-methylbenzene-1,3-dicarboxamide
CID 119584009
3-hydroxy-N-[1-(4-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61044546

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide (CID 76987839) is N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide is CC(CC(N)=NO)N(C)C(=O)c1cccc(O)c1.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide?
The InChIKey is QWMOZRVPLCJXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(6-11(13)14-18)15(2)12(17)9-4-3-5-10(16)7-9/h3-5,7-8,16,18H,6H2,1-2H3,(H2,13,14).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide has a molecular weight of 251.29 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide is sourced from PubChem (CID 76987839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).