N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide

C13H19N3O2 — CID 76934608

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NC(C)CC(N)=NO)c1C
InChIInChI=1S/C13H19N3O2/c1-8-5-4-6-11(10(8)3)13(17)15-9(2)7-12(14)16-18/h4-6,9,18H,7H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyWTVMOWFQZHBVDK-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.56
Rot. Bonds4

About N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide

N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide (PubChem CID 76934608) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide
PubChem CID76934608
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NC(C)CC(N)=NO)c1C
InChIInChI=1S/C13H19N3O2/c1-8-5-4-6-11(10(8)3)13(17)15-9(2)7-12(14)16-18/h4-6,9,18H,7H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyWTVMOWFQZHBVDK-UHFFFAOYSA-N
XLogP1.56
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.56
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-(1-aminopropan-2-yl)-2,3-dimethylbenzamide
CID 63731328
N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide
CID 114299454
2,3-dimethyl-N-pentan-2-ylbenzamide
CID 71253299
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-methylpyridine-2-carboxamide
CID 76940244
N-(4-amino-4-oxobutan-2-yl)-2-hydroxy-3-methylbenzamide
CID 115664821
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,4-dihydroxybenzamide
CID 107725624
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-methylthiophene-2-carboxamide
CID 76934806
N-(4-amino-4-hydroxyiminobutan-2-yl)-1-benzofuran-3-carboxamide
CID 77020851
N-(4-amino-4-hydroxyiminobutan-2-yl)furan-2-carboxamide
CID 76934841
2,3-dimethylbenzohydrazide
CID 16790549
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide
CID 107965162
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide
CID 76934750

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide (CID 76934608) is N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide is Cc1cccc(C(=O)NC(C)CC(N)=NO)c1C.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide?
The InChIKey is WTVMOWFQZHBVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8-5-4-6-11(10(8)3)13(17)15-9(2)7-12(14)16-18/h4-6,9,18H,7H2,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide has a molecular weight of 249.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide is sourced from PubChem (CID 76934608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).