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

C18H20N2O5 — CID 53095958

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
SMILESCCn1cc(C)c(C(=O)O)c1CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20N2O5/c1-3-20-10-11(2)17(18(22)23)13(20)9-16(21)19-12-4-5-14-15(8-12)25-7-6-24-14/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyJXAUEQNUIBZNDS-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.47
Rot. Bonds5

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

2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid (PubChem CID 53095958) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
PubChem CID53095958
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
SMILESCCn1cc(C)c(C(=O)O)c1CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20N2O5/c1-3-20-10-11(2)17(18(22)23)13(20)9-16(21)19-12-4-5-14-15(8-12)25-7-6-24-14/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyJXAUEQNUIBZNDS-UHFFFAOYSA-N
XLogP2.47
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 704893
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]-N-methylacetamide
CID 8771944
2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 31848144
2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43236461
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethoxyamino)acetamide
CID 60702748
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 110768018
[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-methylphenyl]boronic acid
CID 166518703
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylphenyl)acetamide
CID 832236
2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9030490

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid (CID 53095958) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid is CCn1cc(C)c(C(=O)O)c1CC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid?
The InChIKey is JXAUEQNUIBZNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-3-20-10-11(2)17(18(22)23)13(20)9-16(21)19-12-4-5-14-15(8-12)25-7-6-24-14/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 53095958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).