N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide

C12H18N4O2 — CID 77072544

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)N(C)C(C)CC(N)=NO)c1
InChIInChI=1S/C12H18N4O2/c1-8-4-10(7-14-6-8)12(17)16(3)9(2)5-11(13)15-18/h4,6-7,9,18H,5H2,1-3H3,(H2,13,15)
InChIKeyZJGDBMCRZCOQOY-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.99
Rot. Bonds4

About N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide

N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide (PubChem CID 77072544) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide
PubChem CID77072544
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)N(C)C(C)CC(N)=NO)c1
InChIInChI=1S/C12H18N4O2/c1-8-4-10(7-14-6-8)12(17)16(3)9(2)5-11(13)15-18/h4,6-7,9,18H,5H2,1-3H3,(H2,13,15)
InChIKeyZJGDBMCRZCOQOY-UHFFFAOYSA-N
XLogP0.99
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.99
H-Bond Donors ≤ 52
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-(1-bromopropan-2-yl)-N,5-dimethylpyridine-3-carboxamide
CID 104556158
N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-5-methylpyridine-3-carboxamide
CID 77072803
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide
CID 76987704
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N,5-dimethylpyridine-3-carboxamide
CID 77072776
N-(1-amino-1-hydroxyiminopentan-3-yl)-5-methylpyridine-3-carboxamide
CID 77072497
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 77113489
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
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide
CID 77060452
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylquinoline-6-carboxamide
CID 76987444
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethyl-1-benzofuran-2-carboxamide
CID 76987605
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,5-dimethylpyridine-3-carboxamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide (CID 77072544) is N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide is Cc1cncc(C(=O)N(C)C(C)CC(N)=NO)c1.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide?
The InChIKey is ZJGDBMCRZCOQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-8-4-10(7-14-6-8)12(17)16(3)9(2)5-11(13)15-18/h4,6-7,9,18H,5H2,1-3H3,(H2,13,15).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide has a molecular weight of 250.30 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 77072544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).