N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide

C12H14N2O4 — CID 39818839

IUPACN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide
SMILESCC(C)(O)C(=O)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O4/c1-12(2,16)11(15)14-13-6-8-3-4-9-10(5-8)18-7-17-9/h3-6,16H,7H2,1-2H3,(H,14,15)/b13-6-
InChIKeyCWJJEBWTGTUKSW-MLPAPPSSSA-N
MW250.25 g/mol
LogP0.64
Rot. Bonds3

About N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide (PubChem CID 39818839) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide
PubChem CID39818839
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide
SMILESCC(C)(O)C(=O)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O4/c1-12(2,16)11(15)14-13-6-8-3-4-9-10(5-8)18-7-17-9/h3-6,16H,7H2,1-2H3,(H,14,15)/b13-6-
InChIKeyCWJJEBWTGTUKSW-MLPAPPSSSA-N
XLogP0.64
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-bis(4-bromophenyl)-2-hydroxyacetamide
CID 6872143
N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide
CID 3937826
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
CID 3988496
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
2-hydroxy-2-methyl-N-[(E)-naphthalen-2-ylmethylideneamino]propanamide
CID 25237720
4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 2643480

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide (CID 39818839) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide is CC(C)(O)C(=O)N/N=C\c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide?
The InChIKey is CWJJEBWTGTUKSW-MLPAPPSSSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-12(2,16)11(15)14-13-6-8-3-4-9-10(5-8)18-7-17-9/h3-6,16H,7H2,1-2H3,(H,14,15)/b13-6-.
What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide?
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide has a molecular weight of 250.25 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 39818839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).