3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide

C13H17N3O4 — CID 76919747

IUPAC3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide
SMILESCC(C)(C(=O)Nc1ccc2c(c1)OCCO2)C(N)=NO
InChIInChI=1S/C13H17N3O4/c1-13(2,11(14)16-18)12(17)15-8-3-4-9-10(7-8)20-6-5-19-9/h3-4,7,18H,5-6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyXNKAZHMDHYMXCC-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.17
Rot. Bonds3

About 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide

3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide (PubChem CID 76919747) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide
PubChem CID76919747
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide
SMILESCC(C)(C(=O)Nc1ccc2c(c1)OCCO2)C(N)=NO
InChIInChI=1S/C13H17N3O4/c1-13(2,11(14)16-18)12(17)15-8-3-4-9-10(7-8)20-6-5-19-9/h3-4,7,18H,5-6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyXNKAZHMDHYMXCC-UHFFFAOYSA-N
XLogP1.17
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-2,2-dimethylpropanediamide
CID 108965769
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide
CID 108969885
N-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919903
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide;hydrochloride
CID 119669219
3-amino-N-(3,4-dichlorophenyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 76920661
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide
CID 108958122
N-cycloheptyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanediamide
CID 108966151
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-2-(methylamino)propanamide
CID 62834660
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3-tetrafluoropropanamide
CID 103731825
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide
CID 43156032
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide?
The IUPAC name of 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide (CID 76919747) is 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide.
What is the SMILES notation for 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide?
The canonical SMILES for 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide is CC(C)(C(=O)Nc1ccc2c(c1)OCCO2)C(N)=NO.
What is the InChIKey of 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide?
The InChIKey is XNKAZHMDHYMXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(2,11(14)16-18)12(17)15-8-3-4-9-10(7-8)20-6-5-19-9/h3-4,7,18H,5-6H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide?
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide has a molecular weight of 279.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide is sourced from PubChem (CID 76919747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).