5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid

C16H20N2O3 — CID 156784024

IUPAC5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
SMILESCCN(c1cc(C#N)cc(C(=O)O)c1C)C1CCOCC1
InChIInChI=1S/C16H20N2O3/c1-3-18(13-4-6-21-7-5-13)15-9-12(10-17)8-14(11(15)2)16(19)20/h8-9,13H,3-7H2,1-2H3,(H,19,20)
InChIKeyDLBDNKHSZNADQY-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.57
Rot. Bonds4

About 5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid

5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid (PubChem CID 156784024) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
PubChem CID156784024
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
SMILESCCN(c1cc(C#N)cc(C(=O)O)c1C)C1CCOCC1
InChIInChI=1S/C16H20N2O3/c1-3-18(13-4-6-21-7-5-13)15-9-12(10-17)8-14(11(15)2)16(19)20/h8-9,13H,3-7H2,1-2H3,(H,19,20)
InChIKeyDLBDNKHSZNADQY-UHFFFAOYSA-N
XLogP2.57
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic 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

5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 140752542
1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone
CID 129108651
3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid
CID 175138234
ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 90273001
4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid
CID 141422273
5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 70872356
methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate
CID 158612790
3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid
CID 155152916
5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 146899483
CID 144610773
CID 144610773
4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid
CID 90101421
5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid
CID 70873900

Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid?
The IUPAC name of 5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid (CID 156784024) is 5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid?
The canonical SMILES for 5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid is CCN(c1cc(C#N)cc(C(=O)O)c1C)C1CCOCC1.
What is the InChIKey of 5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid?
The InChIKey is DLBDNKHSZNADQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-18(13-4-6-21-7-5-13)15-9-12(10-17)8-14(11(15)2)16(19)20/h8-9,13H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid?
5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 156784024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).