2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid

C13H16N2O5 — CID 61185393

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N2O5/c1-2-15(8-12(16)17)13(18)14-9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7H,2,5-6,8H2,1H3,(H,14,18)(H,16,17)
InChIKeyMRIBMXOWARXBCI-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.40
Rot. Bonds4

About 2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid

2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid (PubChem CID 61185393) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid
PubChem CID61185393
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N2O5/c1-2-15(8-12(16)17)13(18)14-9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7H,2,5-6,8H2,1H3,(H,14,18)(H,16,17)
InChIKeyMRIBMXOWARXBCI-UHFFFAOYSA-N
XLogP1.40
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid
CID 61181060
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
CID 61185392
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-2,2-dimethylpropanediamide
CID 108965769
2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid
CID 43655636
2-[ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]acetic acid
CID 62813606
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide
CID 43053110
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672229
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide
CID 109149490
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-4-methylpentanamide
CID 43008615
2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9030490
1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea
CID 110639588
2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid
CID 61193838

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid (CID 61185393) is 2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid is CCN(CC(=O)O)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid?
The InChIKey is MRIBMXOWARXBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-2-15(8-12(16)17)13(18)14-9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7H,2,5-6,8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid?
2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid is sourced from PubChem (CID 61185393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).