4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid

C16H21NO6 — CID 66880547

IUPAC4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid
SMILESCCOC(=O)CN(CC(=O)OCC)c1ccc(C(=O)O)cc1C
InChIInChI=1S/C16H21NO6/c1-4-22-14(18)9-17(10-15(19)23-5-2)13-7-6-12(16(20)21)8-11(13)3/h6-8H,4-5,9-10H2,1-3H3,(H,20,21)
InChIKeyGWKGIRFTOOCNBW-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.63
Rot. Bonds8

About 4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid

4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid (PubChem CID 66880547) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid
PubChem CID66880547
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid
SMILESCCOC(=O)CN(CC(=O)OCC)c1ccc(C(=O)O)cc1C
InChIInChI=1S/C16H21NO6/c1-4-22-14(18)9-17(10-15(19)23-5-2)13-7-6-12(16(20)21)8-11(13)3/h6-8H,4-5,9-10H2,1-3H3,(H,20,21)
InChIKeyGWKGIRFTOOCNBW-UHFFFAOYSA-N
XLogP1.63
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
CID 63212681
2-[4-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 55244982
ethyl 2-(4-cyano-N-ethyl-2-methylanilino)acetate
CID 55031101
3-methyl-4-[methyl(propyl)amino]benzoic acid
CID 62120072
ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate
CID 66881518
3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid
CID 63983852
2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid
CID 66880463
4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid
CID 62122006
1-[4-(diethylamino)-3-methylphenyl]ethanone
CID 82054352
4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid
CID 79379105
ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-5-(5-methyl-1,3-oxazol-2-yl)anilino]acetate
CID 66880488
ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate
CID 66938475

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid (CID 66880547) is 4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid is CCOC(=O)CN(CC(=O)OCC)c1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid?
The InChIKey is GWKGIRFTOOCNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-4-22-14(18)9-17(10-15(19)23-5-2)13-7-6-12(16(20)21)8-11(13)3/h6-8H,4-5,9-10H2,1-3H3,(H,20,21).
What are the key properties of 4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid?
4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid has a molecular weight of 323.35 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 66880547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).