ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate

C20H20ClN2O2+ — CID 6973001

IUPACethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2c(C)c(Cl)ccc2c1NCc1ccccc1
InChIInChI=1S/C20H19ClN2O2/c1-3-25-20(24)16-12-23-18-13(2)17(21)10-9-15(18)19(16)22-11-14-7-5-4-6-8-14/h4-10,12H,3,11H2,1-2H3,(H,22,23)/p+1
InChIKeyNLDUMXQSIGKTBK-UHFFFAOYSA-O
MW355.85 g/mol
LogP4.40
Rot. Bonds5

About ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate

ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate (PubChem CID 6973001) has the molecular formula C20H20ClN2O2+ and a molecular weight of 355.85 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate
PubChem CID6973001
Molecular FormulaC20H20ClN2O2+
Molecular Weight355.85 g/mol
Exact Mass355.12
IUPAC Nameethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2c(C)c(Cl)ccc2c1NCc1ccccc1
InChIInChI=1S/C20H19ClN2O2/c1-3-25-20(24)16-12-23-18-13(2)17(21)10-9-15(18)19(16)22-11-14-7-5-4-6-8-14/h4-10,12H,3,11H2,1-2H3,(H,22,23)/p+1
InChIKeyNLDUMXQSIGKTBK-UHFFFAOYSA-O
XLogP4.40
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate
CID 6973002
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 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate
CID 6930159
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
diethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate
CID 6972160
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
ethyl 8-chloro-4-(2-phenylethylamino)quinoline-3-carboxylate
CID 1181324
ethyl 3-amino-2-[(4-chlorophenyl)methylamino]benzoate
CID 115934074
ethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-3-carboxylate
CID 101391696
ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate
CID 170872042

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate?
The IUPAC name of ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate (CID 6973001) is ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate is CCOC(=O)c1c[nH+]c2c(C)c(Cl)ccc2c1NCc1ccccc1.
What is the InChIKey of ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate?
The InChIKey is NLDUMXQSIGKTBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19ClN2O2/c1-3-25-20(24)16-12-23-18-13(2)17(21)10-9-15(18)19(16)22-11-14-7-5-4-6-8-14/h4-10,12H,3,11H2,1-2H3,(H,22,23)/p+1.
What are the key properties of ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate?
ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate has a molecular weight of 355.85 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate is sourced from PubChem (CID 6973001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).