ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate

C21H22ClN2O2+ — CID 6973002

IUPACethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2c(C)c(Cl)ccc2c1NCCc1ccccc1
InChIInChI=1S/C21H21ClN2O2/c1-3-26-21(25)17-13-24-19-14(2)18(22)10-9-16(19)20(17)23-12-11-15-7-5-4-6-8-15/h4-10,13H,3,11-12H2,1-2H3,(H,23,24)/p+1
InChIKeyRACOLSVASGYWCP-UHFFFAOYSA-O
MW369.87 g/mol
LogP4.45
Rot. Bonds6

About ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate

ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate (PubChem CID 6973002) has the molecular formula C21H22ClN2O2+ and a molecular weight of 369.87 g/mol. Its IUPAC name is ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate
PubChem CID6973002
Molecular FormulaC21H22ClN2O2+
Molecular Weight369.87 g/mol
Exact Mass369.14
IUPAC Nameethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2c(C)c(Cl)ccc2c1NCCc1ccccc1
InChIInChI=1S/C21H21ClN2O2/c1-3-26-21(25)17-13-24-19-14(2)18(22)10-9-16(19)20(17)23-12-11-15-7-5-4-6-8-15/h4-10,13H,3,11-12H2,1-2H3,(H,23,24)/p+1
InChIKeyRACOLSVASGYWCP-UHFFFAOYSA-O
XLogP4.45
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate
CID 6973001
ethyl 8-chloro-4-(2-phenylethylamino)quinoline-3-carboxylate
CID 1181324
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate
CID 6930159
ethyl 4-(2-phenylethylamino)quinoline-3-carboxylate
CID 709117
7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylic acid
CID 2241674
ethyl 4-(benzylamino)-7-chloro-8-methylquinoline-3-carboxylate;hydrochloride
CID 2789452
ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate
CID 6929397
ethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate
CID 6973230
ethyl 2-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999964
ethyl 7-chloro-4-(2-hydroxypropylamino)-8-methylquinoline-3-carboxylate
CID 2791596
ethyl 2-[[3-oxo-3-(2-phenylethylamino)propyl]amino]benzoate
CID 109024225
ethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride
CID 44656077

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate?
The IUPAC name of ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate (CID 6973002) is ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate is CCOC(=O)c1c[nH+]c2c(C)c(Cl)ccc2c1NCCc1ccccc1.
What is the InChIKey of ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate?
The InChIKey is RACOLSVASGYWCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21ClN2O2/c1-3-26-21(25)17-13-24-19-14(2)18(22)10-9-16(19)20(17)23-12-11-15-7-5-4-6-8-15/h4-10,13H,3,11-12H2,1-2H3,(H,23,24)/p+1.
What are the key properties of ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate?
ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate has a molecular weight of 369.87 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate is sourced from PubChem (CID 6973002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).