methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate

C18H15ClN2O2 — CID 172907299

IUPACmethyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C18H15ClN2O2/c1-11-3-4-12(18(22)23-2)9-16(11)21-15-7-8-20-17-10-13(19)5-6-14(15)17/h3-10H,1-2H3,(H,20,21)
InChIKeyMMKUMFWKNUANNW-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.73
Rot. Bonds3

About methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate

methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate (PubChem CID 172907299) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate
PubChem CID172907299
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Namemethyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C18H15ClN2O2/c1-11-3-4-12(18(22)23-2)9-16(11)21-15-7-8-20-17-10-13(19)5-6-14(15)17/h3-10H,1-2H3,(H,20,21)
InChIKeyMMKUMFWKNUANNW-UHFFFAOYSA-N
XLogP4.73
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate
CID 157042958
7-chloro-N-(2,6-dimethylphenyl)quinolin-4-amine
CID 134151417
2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 54005492
methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate
CID 50877245
4-[4-[(7-chloroquinolin-4-yl)amino]phenyl]benzoic acid
CID 24757093
7-chloro-N-(4-methoxyphenyl)quinolin-4-amine;ethane
CID 153341767
acetyl fluoride;7-chloro-N-(4-fluorophenyl)quinolin-4-amine
CID 144507995
4-[(7-chloroquinolin-4-yl)amino]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 71656594
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 13019126
methyl 4-[(7-ethoxyquinolin-4-yl)amino]benzoate
CID 66487273
methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate
CID 157172040

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate (CID 172907299) is methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(Nc2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate?
The InChIKey is MMKUMFWKNUANNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-11-3-4-12(18(22)23-2)9-16(11)21-15-7-8-20-17-10-13(19)5-6-14(15)17/h3-10H,1-2H3,(H,20,21).
What are the key properties of methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate?
methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate has a molecular weight of 326.78 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate is sourced from PubChem (CID 172907299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).