2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid

C13H16N2O5 — CID 62905595

IUPAC2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N2O5/c1-2-15(7-12(16)17)13(18)14-6-9-3-4-10-11(5-9)20-8-19-10/h3-5H,2,6-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyZRHRVOFLTUMXOF-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.03
Rot. Bonds5

About 2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid

2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid (PubChem CID 62905595) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid
PubChem CID62905595
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N2O5/c1-2-15(7-12(16)17)13(18)14-6-9-3-4-10-11(5-9)20-8-19-10/h3-5H,2,6-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyZRHRVOFLTUMXOF-UHFFFAOYSA-N
XLogP1.03
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019865
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea
CID 47081476
4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide
CID 38270534
3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea
CID 75444524
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea
CID 86855236
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 119346796
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914614
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
CID 75444531
2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82886489
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid (CID 62905595) is 2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid is CCN(CC(=O)O)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid?
The InChIKey is ZRHRVOFLTUMXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-2-15(7-12(16)17)13(18)14-6-9-3-4-10-11(5-9)20-8-19-10/h3-5H,2,6-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid?
2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid is sourced from PubChem (CID 62905595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).