2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride

C19H18Cl2N2O4 — CID 3085326

IUPAC2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride
SMILESCl.O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C19H17ClN2O4.ClH/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23;/h1-9,13,23-24H,10-11H2,(H,21,22);1H
InChIKeyCEUMONXVSJOJIH-UHFFFAOYSA-N
MW409.27 g/mol
LogP3.56
Rot. Bonds6

About 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride

2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride (PubChem CID 3085326) has the molecular formula C19H18Cl2N2O4 and a molecular weight of 409.27 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride
PubChem CID3085326
Molecular FormulaC19H18Cl2N2O4
Molecular Weight409.27 g/mol
Exact Mass408.06
IUPAC Name2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride
SMILESCl.O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C19H17ClN2O4.ClH/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23;/h1-9,13,23-24H,10-11H2,(H,21,22);1H
InChIKeyCEUMONXVSJOJIH-UHFFFAOYSA-N
XLogP3.56
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Floctafenine
CID 3360
Glafenine
CID 3474
Ethyl 6-chloro-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate
CID 1643514
Ethyl 4-(2-methylanilino)quinoline-3-carboxylate;hydrochloride
CID 13038515
4-[(7-Chloroquinolin-4-yl)amino]benzoic acid
CID 686283
Benzoic acid, 2-((8-(trifluoromethyl)-4-quinolinyl)amino)-, 2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl ester
CID 3043262
Nicafenine
CID 68831
Ethyl 4-[(3-acetylphenyl)amino]-8-chloroquinoline-3-carboxylate
CID 1181320
Ethyl 7-chloro-8-methyl-4-[(2-phenylethyl)amino]quinoline-3-carboxylate
CID 1183959
Ethyl 6-chloro-8-methyl-4-{[4-(propoxycarbonyl)phenyl]amino}quinoline-3-carboxylate
CID 1564560
2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 71764579
2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate
CID 71764580

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride?
The IUPAC name of 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride (CID 3085326) is 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride.
What is the SMILES notation for 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride?
The canonical SMILES for 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride is Cl.O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride?
The InChIKey is CEUMONXVSJOJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4.ClH/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23;/h1-9,13,23-24H,10-11H2,(H,21,22);1H.
What are the key properties of 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride?
2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride has a molecular weight of 409.27 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride is sourced from PubChem (CID 3085326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).