ethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate

C21H22N2O2 — CID 2791220

IUPACethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)cc(Nc3cccc(C)c3C)c2c1
InChIInChI=1S/C21H22N2O2/c1-5-25-21(24)16-9-10-19-17(12-16)20(11-14(3)22-19)23-18-8-6-7-13(2)15(18)4/h6-12H,5H2,1-4H3,(H,22,23)
InChIKeyGIJKKPRZJYXSBD-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.08
Rot. Bonds4

About ethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate

ethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate (PubChem CID 2791220) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate
PubChem CID2791220
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Nameethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)cc(Nc3cccc(C)c3C)c2c1
InChIInChI=1S/C21H22N2O2/c1-5-25-21(24)16-9-10-19-17(12-16)20(11-14(3)22-19)23-18-8-6-7-13(2)15(18)4/h6-12H,5H2,1-4H3,(H,22,23)
InChIKeyGIJKKPRZJYXSBD-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

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Related Compounds

ethyl 4-(3-acetylanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2917853
ethyl 4-(4-chloroanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2919127
ethyl 4-[(4-tert-butylbenzoyl)amino]-2-methylquinoline-6-carboxylate
CID 17016302
ethyl 4-[(2,8-dimethylquinolin-4-yl)amino]benzoate
CID 715750
methyl 4-anilino-2-methylquinoline-6-carboxylate
CID 730938
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2791223
ethyl 2-methyl-4-[(2-propan-2-yloxyacetyl)amino]quinoline-6-carboxylate
CID 17016283
3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid
CID 730953
ethyl 4-methoxy-2-methylquinoline-6-carboxylate
CID 23877743
3-O-ethyl 6-O-propan-2-yl 4-(2,3-dimethylanilino)quinoline-3,6-dicarboxylate
CID 17016475
methyl 4-(4-chloro-2-methylanilino)-2-methylquinoline-6-carboxylate
CID 730958
methyl 4-(3-methoxyanilino)-2-methylquinoline-6-carboxylate
CID 730949

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate?
The IUPAC name of ethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate (CID 2791220) is ethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate.
What is the SMILES notation for ethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate?
The canonical SMILES for ethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate is CCOC(=O)c1ccc2nc(C)cc(Nc3cccc(C)c3C)c2c1.
What is the InChIKey of ethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate?
The InChIKey is GIJKKPRZJYXSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-5-25-21(24)16-9-10-19-17(12-16)20(11-14(3)22-19)23-18-8-6-7-13(2)15(18)4/h6-12H,5H2,1-4H3,(H,22,23).
What are the key properties of ethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate?
ethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate 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-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate is sourced from PubChem (CID 2791220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).