N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide

C13H14N2O4 — CID 35153993

IUPACN-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC=CCNC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N2O4/c1-2-5-14-12(16)7-15-13(17)9-3-4-10-11(6-9)19-8-18-10/h2-4,6H,1,5,7-8H2,(H,14,16)(H,15,17)
InChIKeyGTKGWKQCTFLUFT-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.45
Rot. Bonds5

About N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 35153993) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID35153993
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC NameN-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC=CCNC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N2O4/c1-2-5-14-12(16)7-15-13(17)9-3-4-10-11(6-9)19-8-18-10/h2-4,6H,1,5,7-8H2,(H,14,16)(H,15,17)
InChIKeyGTKGWKQCTFLUFT-UHFFFAOYSA-N
XLogP0.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
N-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 138041836
N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26537277
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46651089
N-[2-[(4-acetamidophenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18154162
N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27258854
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17439553
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2628699
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 771880
N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 113065257
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574255

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide (CID 35153993) is N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide is C=CCNC(=O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GTKGWKQCTFLUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-5-14-12(16)7-15-13(17)9-3-4-10-11(6-9)19-8-18-10/h2-4,6H,1,5,7-8H2,(H,14,16)(H,15,17).
What are the key properties of N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 262.26 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 35153993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).