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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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).