ethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate

C21H22N2O2 — CID 800909

IUPACethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)c3c(C)cc(C)cc3n2)cc1
InChIInChI=1S/C21H22N2O2/c1-5-25-21(24)16-6-8-17(9-7-16)22-19-12-15(4)20-14(3)10-13(2)11-18(20)23-19/h6-12H,5H2,1-4H3,(H,22,23)
InChIKeyJJXLYTSHKCQCBI-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.08
Rot. Bonds4

About ethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate

ethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate (PubChem CID 800909) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate
PubChem CID800909
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Nameethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)c3c(C)cc(C)cc3n2)cc1
InChIInChI=1S/C21H22N2O2/c1-5-25-21(24)16-6-8-17(9-7-16)22-19-12-15(4)20-14(3)10-13(2)11-18(20)23-19/h6-12H,5H2,1-4H3,(H,22,23)
InChIKeyJJXLYTSHKCQCBI-UHFFFAOYSA-N
XLogP5.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate 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

ethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate;hydrochloride
CID 2919775
ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112929119
ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743
ethyl 4-[(5-amino-4-methyl-2-pyridinyl)amino]benzoate
CID 82061056
ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877726
ethyl 4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]benzoate
CID 164899920
ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112872020
ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865962
ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112901962
ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867089
ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate
CID 53259305
ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 112863541

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate (CID 800909) is ethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C)c3c(C)cc(C)cc3n2)cc1.
What is the InChIKey of ethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate?
The InChIKey is JJXLYTSHKCQCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-5-25-21(24)16-6-8-17(9-7-16)22-19-12-15(4)20-14(3)10-13(2)11-18(20)23-19/h6-12H,5H2,1-4H3,(H,22,23).
What are the key properties of ethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate?
ethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate has a molecular weight of 334.42 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate is sourced from PubChem (CID 800909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).