3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid

C13H16N2O4 — CID 43452633

IUPAC3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid
SMILESCN(C)C(=O)CN(C)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H16N2O4/c1-14(2)11(16)8-15(3)12(17)9-5-4-6-10(7-9)13(18)19/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyVYUZUDXGEHSIRT-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.55
Rot. Bonds4

About 3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid

3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid (PubChem CID 43452633) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid
PubChem CID43452633
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid
SMILESCN(C)C(=O)CN(C)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H16N2O4/c1-14(2)11(16)8-15(3)12(17)9-5-4-6-10(7-9)13(18)19/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyVYUZUDXGEHSIRT-UHFFFAOYSA-N
XLogP0.55
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 61198628
N-[2-(dimethylamino)-2-oxoethyl]-3-(dimethylsulfamoyl)-N-methylbenzamide
CID 9226973
3-[2-hydroxypropyl(methyl)carbamoyl]benzoic acid
CID 62338581
3-[methyl(2-phenylethyl)carbamoyl]benzoic acid
CID 65487165
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 9226975
3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid
CID 64516965
ethane;3-N-ethyl-1-N,1-N,3-N-trimethylbenzene-1,3-dicarboxamide
CID 170603252
3,5-diamino-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61094798
3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid
CID 115165501
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61199140
N-[3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9227180
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 9227126

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid?
The IUPAC name of 3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid (CID 43452633) is 3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid is CN(C)C(=O)CN(C)C(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid?
The InChIKey is VYUZUDXGEHSIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-14(2)11(16)8-15(3)12(17)9-5-4-6-10(7-9)13(18)19/h4-7H,8H2,1-3H3,(H,18,19).
What are the key properties of 3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid?
3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid is sourced from PubChem (CID 43452633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).