N-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethylbenzamide

C12H17N3O2 — CID 76928136

IUPACN-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C(C)C(N)=NO)cc1
InChIInChI=1S/C12H17N3O2/c1-8-4-6-10(7-5-8)12(16)15(3)9(2)11(13)14-17/h4-7,9,17H,1-3H3,(H2,13,14)
InChIKeyHHWXSKUEXPQWBX-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.20
Rot. Bonds3

About N-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethylbenzamide

N-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethylbenzamide (PubChem CID 76928136) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethylbenzamide
PubChem CID76928136
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C(C)C(N)=NO)cc1
InChIInChI=1S/C12H17N3O2/c1-8-4-6-10(7-5-8)12(16)15(3)9(2)11(13)14-17/h4-7,9,17H,1-3H3,(H2,13,14)
InChIKeyHHWXSKUEXPQWBX-UHFFFAOYSA-N
XLogP1.20
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.20
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-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide
CID 76928306
N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 76928506
N-(1-amino-1-hydroxyiminopropan-2-yl)-N,3-dimethylthiophene-2-carboxamide
CID 76928249
N-(1-amino-1-hydroxyiminopropan-2-yl)-N,3-dimethylfuran-2-carboxamide
CID 76928329
N-(1-amino-1-hydroxyiminopropan-2-yl)-2,6-dimethoxy-N-methylbenzamide
CID 76928224
N-[(1Z)-1-amino-1-hydroxyiminopropan-2-yl]-N,1-dimethylpyrazole-3-carboxamide
CID 103121422
N-[(1Z)-1-amino-1-hydroxyiminopropan-2-yl]-5-chloro-N-methylfuran-2-carboxamide
CID 106689304
N-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 76928134
N-(2-amino-2-hydroxyiminoethyl)-N,4-dimethylbenzamide
CID 76929049
N-(1-amino-1-hydroxyiminopropan-2-yl)-2,4-difluoro-N-methylbenzamide
CID 76928439
N-[(1Z)-1-amino-1-hydroxyiminopropan-2-yl]-2,5-dibromo-N-methylbenzamide
CID 114375237
N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-3-propoxybenzamide
CID 76977885

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethylbenzamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethylbenzamide (CID 76928136) is N-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethylbenzamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethylbenzamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)C(C)C(N)=NO)cc1.
What is the InChIKey of N-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethylbenzamide?
The InChIKey is HHWXSKUEXPQWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-4-6-10(7-5-8)12(16)15(3)9(2)11(13)14-17/h4-7,9,17H,1-3H3,(H2,13,14).
What are the key properties of N-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethylbenzamide?
N-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethylbenzamide has a molecular weight of 235.29 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethylbenzamide is sourced from PubChem (CID 76928136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).