2-ethyl-3-(ethylcarbamoyl)benzoic acid

C12H15NO3 — CID 169449850

IUPAC2-ethyl-3-(ethylcarbamoyl)benzoic acid
SMILESCCNC(=O)c1cccc(C(=O)O)c1CC
InChIInChI=1S/C12H15NO3/c1-3-8-9(11(14)13-4-2)6-5-7-10(8)12(15)16/h5-7H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyRWAHANCDJNQOHQ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.70
Rot. Bonds4

About 2-ethyl-3-(ethylcarbamoyl)benzoic acid

2-ethyl-3-(ethylcarbamoyl)benzoic acid (PubChem CID 169449850) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-ethyl-3-(ethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-ethyl-3-(ethylcarbamoyl)benzoic acid
PubChem CID169449850
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-ethyl-3-(ethylcarbamoyl)benzoic acid
SMILESCCNC(=O)c1cccc(C(=O)O)c1CC
InChIInChI=1S/C12H15NO3/c1-3-8-9(11(14)13-4-2)6-5-7-10(8)12(15)16/h5-7H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyRWAHANCDJNQOHQ-UHFFFAOYSA-N
XLogP1.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-ethyl-3-(ethylcarbamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(ethylcarbamoyl)benzoic acid;propan-2-one
CID 90945559
2-[2,6-bis(ethylcarbamoyl)phenyl]-1-N,3-N-diethylbenzene-1,3-dicarboxamide
CID 4866653
2-ethyl-3-fluorobenzoic acid
CID 52911005
3-borono-2-ethylbenzoic acid
CID 69482595
3-amino-2-ethylbenzoic acid
CID 18185344
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
2-ethyl-3-iodobenzoic acid
CID 22121847
2,3-dichloro-N-ethylbenzamide;methane
CID 158305709
N-ethyl-2-iodo-3-methylbenzamide
CID 69076024
2-[[2-(ethylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 4949321
[2-(ethylcarbamoyl)phenyl]boronic acid
CID 77231606
3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid
CID 90117992

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(ethylcarbamoyl)benzoic acid?
The IUPAC name of 2-ethyl-3-(ethylcarbamoyl)benzoic acid (CID 169449850) is 2-ethyl-3-(ethylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-ethyl-3-(ethylcarbamoyl)benzoic acid?
The canonical SMILES for 2-ethyl-3-(ethylcarbamoyl)benzoic acid is CCNC(=O)c1cccc(C(=O)O)c1CC.
What is the InChIKey of 2-ethyl-3-(ethylcarbamoyl)benzoic acid?
The InChIKey is RWAHANCDJNQOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-8-9(11(14)13-4-2)6-5-7-10(8)12(15)16/h5-7H,3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-ethyl-3-(ethylcarbamoyl)benzoic acid?
2-ethyl-3-(ethylcarbamoyl)benzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(ethylcarbamoyl)benzoic acid is sourced from PubChem (CID 169449850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).