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

C12H17N3O2 — CID 76987704

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide
SMILESCC(CC(N)=NO)N(C)C(=O)c1ccccc1
InChIInChI=1S/C12H17N3O2/c1-9(8-11(13)14-17)15(2)12(16)10-6-4-3-5-7-10/h3-7,9,17H,8H2,1-2H3,(H2,13,14)
InChIKeyMIKCZWZHVKQXNL-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.28
Rot. Bonds4

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

N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide (PubChem CID 76987704) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide
PubChem CID76987704
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide
SMILESCC(CC(N)=NO)N(C)C(=O)c1ccccc1
InChIInChI=1S/C12H17N3O2/c1-9(8-11(13)14-17)15(2)12(16)10-6-4-3-5-7-10/h3-7,9,17H,8H2,1-2H3,(H2,13,14)
InChIKeyMIKCZWZHVKQXNL-UHFFFAOYSA-N
XLogP1.28
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.28
H-Bond Donors ≤ 52
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-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide
CID 76987839
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-(dimethylamino)-N-methylbenzamide
CID 76987732
(3S)-3-[benzoyl(methyl)amino]butanoic acid
CID 98014257
1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea
CID 63224229
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylquinoline-6-carboxamide
CID 76987444
N-(2-amino-2-hydroxyiminoethyl)-N-methylbenzamide
CID 76928946
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide
CID 76987759
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide
CID 77072544
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,4-dibromo-N-methylbenzamide
CID 107940566
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide
CID 103405004
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,2-dimethylpropanamide
CID 76987705
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,4-dimethylthiophene-3-carboxamide
CID 79808249

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide (CID 76987704) is N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide is CC(CC(N)=NO)N(C)C(=O)c1ccccc1.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide?
The InChIKey is MIKCZWZHVKQXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9(8-11(13)14-17)15(2)12(16)10-6-4-3-5-7-10/h3-7,9,17H,8H2,1-2H3,(H2,13,14).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide has a molecular weight of 235.29 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide is sourced from PubChem (CID 76987704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).