6-[2-(diethylamino)-2-oxoethyl]-9H-xanthene-2-carboxylic acid

C20H21NO4 — CID 175354758

IUPAC6-[2-(diethylamino)-2-oxoethyl]-9H-xanthene-2-carboxylic acid
SMILESCCN(CC)C(=O)Cc1ccc2c(c1)Oc1ccc(C(=O)O)cc1C2
InChIInChI=1S/C20H21NO4/c1-3-21(4-2)19(22)10-13-5-6-14-11-16-12-15(20(23)24)7-8-17(16)25-18(14)9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,23,24)
InChIKeyXLXSSVKWJBUOPH-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.49
Rot. Bonds5

About 6-[2-(diethylamino)-2-oxoethyl]-9H-xanthene-2-carboxylic acid

6-[2-(diethylamino)-2-oxoethyl]-9H-xanthene-2-carboxylic acid (PubChem CID 175354758) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 6-[2-(diethylamino)-2-oxoethyl]-9H-xanthene-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(diethylamino)-2-oxoethyl]-9H-xanthene-2-carboxylic acid
PubChem CID175354758
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name6-[2-(diethylamino)-2-oxoethyl]-9H-xanthene-2-carboxylic acid
SMILESCCN(CC)C(=O)Cc1ccc2c(c1)Oc1ccc(C(=O)O)cc1C2
InChIInChI=1S/C20H21NO4/c1-3-21(4-2)19(22)10-13-5-6-14-11-16-12-15(20(23)24)7-8-17(16)25-18(14)9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,23,24)
InChIKeyXLXSSVKWJBUOPH-UHFFFAOYSA-N
XLogP3.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(diethylamino)-1-[6-[2-(diethylamino)acetyl]-9H-xanthen-2-yl]ethanone
CID 54369221
N,N-diethyl-9H-xanthene-3-carboxamide
CID 69349327
N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide
CID 86976342
3-[methyl-(2-phenylacetyl)amino]-2-oxo-4H-1,3-benzoxazine-7-carboxylic acid
CID 10593235
N,N-diethyl-2-(4-phenylphenyl)acetamide
CID 52895246
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
CID 86978444
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 25496038
4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019865
2,3-diethyl-9H-xanthene
CID 174888406
sodium 9H-xanthene-2-carboxylate
CID 141396491
2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 119346796
2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103103434

Frequently Asked Questions

What is the IUPAC name of 6-[2-(diethylamino)-2-oxoethyl]-9H-xanthene-2-carboxylic acid?
The IUPAC name of 6-[2-(diethylamino)-2-oxoethyl]-9H-xanthene-2-carboxylic acid (CID 175354758) is 6-[2-(diethylamino)-2-oxoethyl]-9H-xanthene-2-carboxylic acid.
What is the SMILES notation for 6-[2-(diethylamino)-2-oxoethyl]-9H-xanthene-2-carboxylic acid?
The canonical SMILES for 6-[2-(diethylamino)-2-oxoethyl]-9H-xanthene-2-carboxylic acid is CCN(CC)C(=O)Cc1ccc2c(c1)Oc1ccc(C(=O)O)cc1C2.
What is the InChIKey of 6-[2-(diethylamino)-2-oxoethyl]-9H-xanthene-2-carboxylic acid?
The InChIKey is XLXSSVKWJBUOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-21(4-2)19(22)10-13-5-6-14-11-16-12-15(20(23)24)7-8-17(16)25-18(14)9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,23,24).
What are the key properties of 6-[2-(diethylamino)-2-oxoethyl]-9H-xanthene-2-carboxylic acid?
6-[2-(diethylamino)-2-oxoethyl]-9H-xanthene-2-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(diethylamino)-2-oxoethyl]-9H-xanthene-2-carboxylic acid is sourced from PubChem (CID 175354758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).