3-(dimethylcarbamoylamino)-5-methylbenzoic acid

C11H14N2O3 — CID 54042559

IUPAC3-(dimethylcarbamoylamino)-5-methylbenzoic acid
SMILESCc1cc(NC(=O)N(C)C)cc(C(=O)O)c1
InChIInChI=1S/C11H14N2O3/c1-7-4-8(10(14)15)6-9(5-7)12-11(16)13(2)3/h4-6H,1-3H3,(H,12,16)(H,14,15)
InChIKeyLNJAQCAEHQKFTC-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.79
Rot. Bonds2

About 3-(dimethylcarbamoylamino)-5-methylbenzoic acid

3-(dimethylcarbamoylamino)-5-methylbenzoic acid (PubChem CID 54042559) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(dimethylcarbamoylamino)-5-methylbenzoic acid.

Molecular Properties

Compound Name3-(dimethylcarbamoylamino)-5-methylbenzoic acid
PubChem CID54042559
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3-(dimethylcarbamoylamino)-5-methylbenzoic acid
SMILESCc1cc(NC(=O)N(C)C)cc(C(=O)O)c1
InChIInChI=1S/C11H14N2O3/c1-7-4-8(10(14)15)6-9(5-7)12-11(16)13(2)3/h4-6H,1-3H3,(H,12,16)(H,14,15)
InChIKeyLNJAQCAEHQKFTC-UHFFFAOYSA-N
XLogP1.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-5-methylphenyl)-1,1-dimethylurea
CID 110604759
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
N,N,3-trimethyl-5-(methylamino)benzamide
CID 88971257
3-(dimethylcarbamoylamino)-4-methylbenzoic acid
CID 61196836
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
3-methyl-5-(propylsulfonylamino)benzoic acid
CID 135240284
tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid
CID 158680105
5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid
CID 749542
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
3-methyl-5-(methylcarbamoyl)benzoic acid
CID 147633553
N-tert-butyl-2-[(3,5-dimethylphenyl)carbamoyl-methylamino]acetamide
CID 86986936
5-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid
CID 17359281

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylcarbamoylamino)-5-methylbenzoic acid?
The IUPAC name of 3-(dimethylcarbamoylamino)-5-methylbenzoic acid (CID 54042559) is 3-(dimethylcarbamoylamino)-5-methylbenzoic acid.
What is the SMILES notation for 3-(dimethylcarbamoylamino)-5-methylbenzoic acid?
The canonical SMILES for 3-(dimethylcarbamoylamino)-5-methylbenzoic acid is Cc1cc(NC(=O)N(C)C)cc(C(=O)O)c1.
What is the InChIKey of 3-(dimethylcarbamoylamino)-5-methylbenzoic acid?
The InChIKey is LNJAQCAEHQKFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7-4-8(10(14)15)6-9(5-7)12-11(16)13(2)3/h4-6H,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 3-(dimethylcarbamoylamino)-5-methylbenzoic acid?
3-(dimethylcarbamoylamino)-5-methylbenzoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylcarbamoylamino)-5-methylbenzoic acid is sourced from PubChem (CID 54042559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).