ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate

C20H21N2O2+ — CID 6929397

IUPACethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2ccc(C)cc2c1NCc1ccccc1
InChIInChI=1S/C20H20N2O2/c1-3-24-20(23)17-13-21-18-10-9-14(2)11-16(18)19(17)22-12-15-7-5-4-6-8-15/h4-11,13H,3,12H2,1-2H3,(H,21,22)/p+1
InChIKeyCPNMYVCZFSEIJB-UHFFFAOYSA-O
MW321.40 g/mol
LogP3.75
Rot. Bonds5

About ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate

ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate (PubChem CID 6929397) has the molecular formula C20H21N2O2+ and a molecular weight of 321.40 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate
PubChem CID6929397
Molecular FormulaC20H21N2O2+
Molecular Weight321.40 g/mol
Exact Mass321.16
IUPAC Nameethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2ccc(C)cc2c1NCc1ccccc1
InChIInChI=1S/C20H20N2O2/c1-3-24-20(23)17-13-21-18-10-9-14(2)11-16(18)19(17)22-12-15-7-5-4-6-8-15/h4-11,13H,3,12H2,1-2H3,(H,21,22)/p+1
InChIKeyCPNMYVCZFSEIJB-UHFFFAOYSA-O
XLogP3.75
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate
CID 6973230
diethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate
CID 6972160
ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate
CID 6973001
3-(benzenesulfonyl)-N-benzyl-6-methylquinolin-1-ium-4-amine
CID 7184583
4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride
CID 44659682
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate
CID 6973002
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
[2-(benzylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544191
[2-(benzylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519930
ethyl 4-(benzylamino)-7-chloro-8-methylquinoline-3-carboxylate;hydrochloride
CID 2789452
diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate
CID 7085234

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate?
The IUPAC name of ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate (CID 6929397) is ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate is CCOC(=O)c1c[nH+]c2ccc(C)cc2c1NCc1ccccc1.
What is the InChIKey of ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate?
The InChIKey is CPNMYVCZFSEIJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N2O2/c1-3-24-20(23)17-13-21-18-10-9-14(2)11-16(18)19(17)22-12-15-7-5-4-6-8-15/h4-11,13H,3,12H2,1-2H3,(H,21,22)/p+1.
What are the key properties of ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate?
ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate is sourced from PubChem (CID 6929397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).