N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide

C13H17N3O4 — CID 76910914

IUPACN-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCC(CN(C)C(=O)c1ccc2c(c1)OCO2)C(N)=NO
InChIInChI=1S/C13H17N3O4/c1-8(12(14)15-18)6-16(2)13(17)9-3-4-10-11(5-9)20-7-19-10/h3-5,8,18H,6-7H2,1-2H3,(H2,14,15)
InChIKeyRAZMQFVIYAKVLK-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.87
Rot. Bonds4

About N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide

N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 76910914) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID76910914
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCC(CN(C)C(=O)c1ccc2c(c1)OCO2)C(N)=NO
InChIInChI=1S/C13H17N3O4/c1-8(12(14)15-18)6-16(2)13(17)9-3-4-10-11(5-9)20-7-19-10/h3-5,8,18H,6-7H2,1-2H3,(H2,14,15)
InChIKeyRAZMQFVIYAKVLK-UHFFFAOYSA-N
XLogP0.87
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
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-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 76929094
N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54992436
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3,4-dihydroxy-N-methylbenzamide
CID 107728901
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide
CID 54991938
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide
CID 107956485
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-3-propan-2-yloxybenzamide
CID 76977902
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
N,N-bis(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4668559
N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide
CID 76929458
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 77038854
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N,5-dimethylpyridine-3-carboxamide
CID 77072776

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide (CID 76910914) is N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide is CC(CN(C)C(=O)c1ccc2c(c1)OCO2)C(N)=NO.
What is the InChIKey of N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is RAZMQFVIYAKVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(12(14)15-18)6-16(2)13(17)9-3-4-10-11(5-9)20-7-19-10/h3-5,8,18H,6-7H2,1-2H3,(H2,14,15).
What are the key properties of N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 76910914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).