4-carbamoyl-3-(ethylamino)-2,5-dimethylbenzoic acid;hydrochloride

C12H17ClN2O3 — CID 87386659

IUPAC4-carbamoyl-3-(ethylamino)-2,5-dimethylbenzoic acid;hydrochloride
SMILESCCNc1c(C)c(C(=O)O)cc(C)c1C(N)=O.Cl
InChIInChI=1S/C12H16N2O3.ClH/c1-4-14-10-7(3)8(12(16)17)5-6(2)9(10)11(13)15;/h5,14H,4H2,1-3H3,(H2,13,15)(H,16,17);1H
InChIKeyUSFLCLMIAKPKHF-UHFFFAOYSA-N
MW272.73 g/mol
LogP1.95
Rot. Bonds4

About 4-carbamoyl-3-(ethylamino)-2,5-dimethylbenzoic acid;hydrochloride

4-carbamoyl-3-(ethylamino)-2,5-dimethylbenzoic acid;hydrochloride (PubChem CID 87386659) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 4-carbamoyl-3-(ethylamino)-2,5-dimethylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-carbamoyl-3-(ethylamino)-2,5-dimethylbenzoic acid;hydrochloride
PubChem CID87386659
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name4-carbamoyl-3-(ethylamino)-2,5-dimethylbenzoic acid;hydrochloride
SMILESCCNc1c(C)c(C(=O)O)cc(C)c1C(N)=O.Cl
InChIInChI=1S/C12H16N2O3.ClH/c1-4-14-10-7(3)8(12(16)17)5-6(2)9(10)11(13)15;/h5,14H,4H2,1-3H3,(H2,13,15)(H,16,17);1H
InChIKeyUSFLCLMIAKPKHF-UHFFFAOYSA-N
XLogP1.95
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Acetylamino)-2-methylbenzoic acid
CID 25239377
2-Methyl-3-[({2-[(phenylcarbonyl)amino]phenyl}carbonyl)amino]benzoic acid
CID 1370499
3-[(2-Aminobenzoyl)amino]-2-methylbenzoic acid
CID 577561
2-[[2-(2-Acetyl-4,5-dimethylanilino)acetyl]amino]benzoic acid
CID 16221269
1-(Ethylamino)-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylic acid
CID 2847808
3-[[2-[(4-Tert-butylbenzoyl)amino]benzoyl]amino]-2-methylbenzoic acid
CID 118714626
3-(2-Carboxyethylamino)naphthalene-2-carboxylic acid
CID 767169
2-Acetamido-6-methylbenzoic acid
CID 2801400
Benzoic acid, 3-acetamido-2,5-dimethyl-
CID 52237
3-Acetamido-4-methylbenzoic acid
CID 243432
5-(3-Methylbenzamido)-2-[4-(2-methylphenyl)-1,2,3,6-tetrahydropyridin-1-YL]benzoic acid
CID 16033165
3-[[2-[(4-Tert-butylbenzoyl)amino]benzoyl]amino]-4-methylbenzoic acid
CID 101896434

Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-3-(ethylamino)-2,5-dimethylbenzoic acid;hydrochloride?
The IUPAC name of 4-carbamoyl-3-(ethylamino)-2,5-dimethylbenzoic acid;hydrochloride (CID 87386659) is 4-carbamoyl-3-(ethylamino)-2,5-dimethylbenzoic acid;hydrochloride.
What is the SMILES notation for 4-carbamoyl-3-(ethylamino)-2,5-dimethylbenzoic acid;hydrochloride?
The canonical SMILES for 4-carbamoyl-3-(ethylamino)-2,5-dimethylbenzoic acid;hydrochloride is CCNc1c(C)c(C(=O)O)cc(C)c1C(N)=O.Cl.
What is the InChIKey of 4-carbamoyl-3-(ethylamino)-2,5-dimethylbenzoic acid;hydrochloride?
The InChIKey is USFLCLMIAKPKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.ClH/c1-4-14-10-7(3)8(12(16)17)5-6(2)9(10)11(13)15;/h5,14H,4H2,1-3H3,(H2,13,15)(H,16,17);1H.
What are the key properties of 4-carbamoyl-3-(ethylamino)-2,5-dimethylbenzoic acid;hydrochloride?
4-carbamoyl-3-(ethylamino)-2,5-dimethylbenzoic acid;hydrochloride has a molecular weight of 272.73 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-3-(ethylamino)-2,5-dimethylbenzoic acid;hydrochloride is sourced from PubChem (CID 87386659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).