N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide

C12H15N3O4 — CID 76929458

IUPACN-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC(N)=NO)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15N3O4/c1-2-15(6-11(13)14-17)12(16)8-3-4-9-10(5-8)19-7-18-9/h3-5,17H,2,6-7H2,1H3,(H2,13,14)
InChIKeyYWCQMSIMACQODU-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.62
Rot. Bonds4

About N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide

N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 76929458) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide
PubChem CID76929458
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC NameN-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC(N)=NO)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15N3O4/c1-2-15(6-11(13)14-17)12(16)8-3-4-9-10(5-8)19-7-18-9/h3-5,17H,2,6-7H2,1H3,(H2,13,14)
InChIKeyYWCQMSIMACQODU-UHFFFAOYSA-N
XLogP0.62
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.62
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-(2-amino-2-hydroxyiminoethyl)-N-ethylnaphthalene-2-carboxamide
CID 76929403
2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802773
N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-3-iodobenzamide
CID 76929197
N-(2-amino-2-hydroxyiminoethyl)-N,5-diethylthiophene-2-carboxamide
CID 76929157
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-ethyl-4-fluoro-3-methoxybenzamide
CID 81284884
N-(2-amino-2-hydroxyiminoethyl)-N-ethylquinoline-6-carboxamide
CID 76951107
N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-6-methylpyridine-3-carboxamide
CID 76929152
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 76910914
N,N-bis(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4668559
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 76936987
N-(2-amino-2-oxoethyl)-N-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 103103729

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide (CID 76929458) is N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide is CCN(CC(N)=NO)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is YWCQMSIMACQODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-2-15(6-11(13)14-17)12(16)8-3-4-9-10(5-8)19-7-18-9/h3-5,17H,2,6-7H2,1H3,(H2,13,14).
What are the key properties of N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide?
N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 265.27 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 76929458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).