4-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid

C13H16N2O4 — CID 114134240

IUPAC4-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid
SMILESCCN(C)C(=O)CNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16N2O4/c1-3-15(2)11(16)8-14-12(17)9-4-6-10(7-5-9)13(18)19/h4-7H,3,8H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyPPUBCMIGMHQEGD-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.59
Rot. Bonds5

About 4-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid

4-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid (PubChem CID 114134240) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid
PubChem CID114134240
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name4-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid
SMILESCCN(C)C(=O)CNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16N2O4/c1-3-15(2)11(16)8-14-12(17)9-4-6-10(7-5-9)13(18)19/h4-7H,3,8H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyPPUBCMIGMHQEGD-UHFFFAOYSA-N
XLogP0.59
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyridine-2-carboxylic acid
CID 114134244
2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid
CID 114132536
3-bromo-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-methylbenzamide
CID 104920331
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
N-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoethyl]benzamide
CID 79381250
4-amino-3,5-dichloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]benzamide
CID 104931694
4-[[2-(methylamino)-2-oxoethyl]carbamoyl]benzoic acid
CID 43414345
2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]benzamide
CID 134063159
N-[2-[ethyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 104920254
4-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid
CID 83115013
N-[2-[butyl(methyl)amino]-2-oxoethyl]benzamide;methylboronic acid
CID 143334744
4-ethoxy-N-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]benzamide
CID 134058778

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid (CID 114134240) is 4-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid is CCN(C)C(=O)CNC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid?
The InChIKey is PPUBCMIGMHQEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-15(2)11(16)8-14-12(17)9-4-6-10(7-5-9)13(18)19/h4-7H,3,8H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 4-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid?
4-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 114134240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).