2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate

C20H19ClFN3O2 — CID 23331684

IUPAC2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate
SMILESCN(C)CCOC(=O)c1cc(F)ccc1Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C20H19ClFN3O2/c1-25(2)9-10-27-20(26)16-12-14(22)4-6-17(16)24-18-7-8-23-19-11-13(21)3-5-15(18)19/h3-8,11-12H,9-10H2,1-2H3,(H,23,24)
InChIKeyBLSPUXXZJIRRRV-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.49
Rot. Bonds6

About 2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate

2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate (PubChem CID 23331684) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate
PubChem CID23331684
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate
SMILESCN(C)CCOC(=O)c1cc(F)ccc1Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C20H19ClFN3O2/c1-25(2)9-10-27-20(26)16-12-14(22)4-6-17(16)24-18-7-8-23-19-11-13(21)3-5-15(18)19/h3-8,11-12H,9-10H2,1-2H3,(H,23,24)
InChIKeyBLSPUXXZJIRRRV-UHFFFAOYSA-N
XLogP4.49
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 23331693
2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 54005492
acetyl fluoride;7-chloro-N-(4-fluorophenyl)quinolin-4-amine
CID 144507995
N-(4-chlorophenyl)-7-fluoroquinolin-4-amine
CID 71468200
2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride
CID 3039708
methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate
CID 172907299
N'-[[5-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]furan-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 44532441
2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 174805868
2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 13019126
butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride
CID 69165819
methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate
CID 157172040
2-(dimethylamino)ethyl 5-amino-2-fluorobenzoate
CID 61314304

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate (CID 23331684) is 2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate is CN(C)CCOC(=O)c1cc(F)ccc1Nc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate?
The InChIKey is BLSPUXXZJIRRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c1-25(2)9-10-27-20(26)16-12-14(22)4-6-17(16)24-18-7-8-23-19-11-13(21)3-5-15(18)19/h3-8,11-12H,9-10H2,1-2H3,(H,23,24).
What are the key properties of 2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate?
2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate has a molecular weight of 387.84 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate is sourced from PubChem (CID 23331684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).