2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide

C13H17N3O4 — CID 47136019

IUPAC2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide
SMILESCCNC(=O)C(C)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17N3O4/c1-3-14-12(17)8(2)15-13(18)16-9-4-5-10-11(6-9)20-7-19-10/h4-6,8H,3,7H2,1-2H3,(H,14,17)(H2,15,16,18)
InChIKeyCYAIOLKAJRTLDE-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.06
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide

2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide (PubChem CID 47136019) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide
PubChem CID47136019
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide
SMILESCCNC(=O)C(C)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17N3O4/c1-3-14-12(17)8(2)15-13(18)16-9-4-5-10-11(6-9)20-7-19-10/h4-6,8H,3,7H2,1-2H3,(H,14,17)(H2,15,16,18)
InChIKeyCYAIOLKAJRTLDE-UHFFFAOYSA-N
XLogP1.06
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
CID 47132811
(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid
CID 107565829
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide
CID 9098192
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide
CID 71886526
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide
CID 2373139
N-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide
CID 55598497
2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
CID 43112699

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide (CID 47136019) is 2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide is CCNC(=O)C(C)NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide?
The InChIKey is CYAIOLKAJRTLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-3-14-12(17)8(2)15-13(18)16-9-4-5-10-11(6-9)20-7-19-10/h4-6,8H,3,7H2,1-2H3,(H,14,17)(H2,15,16,18).
What are the key properties of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide?
2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide has a molecular weight of 279.30 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide is sourced from PubChem (CID 47136019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).