2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid

C19H19N3O6 — CID 122055045

IUPAC2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(C(=O)O)ccn1
InChIInChI=1S/C19H19N3O6/c1-2-22(18(24)14-9-12(19(25)26)5-6-20-14)11-17(23)21-13-3-4-15-16(10-13)28-8-7-27-15/h3-6,9-10H,2,7-8,11H2,1H3,(H,21,23)(H,25,26)
InChIKeyDPWSLSNBAHMNBM-UHFFFAOYSA-N
MW385.38 g/mol
LogP1.65
Rot. Bonds6

About 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid

2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid (PubChem CID 122055045) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid
PubChem CID122055045
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(C(=O)O)ccn1
InChIInChI=1S/C19H19N3O6/c1-2-22(18(24)14-9-12(19(25)26)5-6-20-14)11-17(23)21-13-3-4-15-16(10-13)28-8-7-27-15/h3-6,9-10H,2,7-8,11H2,1H3,(H,21,23)(H,25,26)
InChIKeyDPWSLSNBAHMNBM-UHFFFAOYSA-N
XLogP1.65
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpyrazine-2-carboxamide
CID 9464716
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-2-carboxylic acid
CID 119179461
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,5-difluorobenzamide
CID 27833437
3,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 27833523
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
CID 27833410
4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride
CID 119267292
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-4-oxochromene-7-carboxamide
CID 166232496
2-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 4786420
3-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 51158448
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide
CID 27833473
2,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylthiophene-3-carboxamide
CID 27833583
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide
CID 43053110

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid (CID 122055045) is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid?
The InChIKey is DPWSLSNBAHMNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-2-22(18(24)14-9-12(19(25)26)5-6-20-14)11-17(23)21-13-3-4-15-16(10-13)28-8-7-27-15/h3-6,9-10H,2,7-8,11H2,1H3,(H,21,23)(H,25,26).
What are the key properties of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid?
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid has a molecular weight of 385.38 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122055045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).