4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]quinoline-3-carbonitrile

C20H18ClN3O2 — CID 133319468

IUPAC4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]quinoline-3-carbonitrile
SMILESCCOc1c(Cl)cc(CNc2c(C#N)cnc3ccccc23)cc1OC
InChIInChI=1S/C20H18ClN3O2/c1-3-26-20-16(21)8-13(9-18(20)25-2)11-24-19-14(10-22)12-23-17-7-5-4-6-15(17)19/h4-9,12H,3,11H2,1-2H3,(H,23,24)
InChIKeyIJYQGHLBNCPKTN-UHFFFAOYSA-N
MW367.84 g/mol
LogP4.78
Rot. Bonds6

About 4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]quinoline-3-carbonitrile

4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]quinoline-3-carbonitrile (PubChem CID 133319468) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]quinoline-3-carbonitrile
PubChem CID133319468
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]quinoline-3-carbonitrile
SMILESCCOc1c(Cl)cc(CNc2c(C#N)cnc3ccccc23)cc1OC
InChIInChI=1S/C20H18ClN3O2/c1-3-26-20-16(21)8-13(9-18(20)25-2)11-24-19-14(10-22)12-23-17-7-5-4-6-15(17)19/h4-9,12H,3,11H2,1-2H3,(H,23,24)
InChIKeyIJYQGHLBNCPKTN-UHFFFAOYSA-N
XLogP4.78
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-methoxyphenyl)methylamino]quinoline-3-carbonitrile
CID 78885590
4-[[4-(methoxymethyl)phenyl]methylamino]quinoline-3-carbonitrile
CID 133310634
4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile
CID 10136640
4-[(2-chlorophenyl)methylamino]quinoline-3-carbonitrile
CID 43668942
6-chloro-4-(ethylamino)-7-methoxyquinoline-3-carbonitrile
CID 107623067
4-(propylamino)quinoline-3-carbonitrile
CID 43668866
4-[(4-ethylphenyl)methylamino]-8-methoxyquinoline-3-carbonitrile
CID 167702626
methyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate
CID 133317533
4-(benzylamino)-6-chloroquinoline-3-carbonitrile
CID 27371495
4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile
CID 133319712
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717186
6-chloro-4-[(4-methoxyphenyl)methylamino]quinoline-3-carbonitrile;hydrochloride
CID 71779770

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]quinoline-3-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]quinoline-3-carbonitrile (CID 133319468) is 4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]quinoline-3-carbonitrile is CCOc1c(Cl)cc(CNc2c(C#N)cnc3ccccc23)cc1OC.
What is the InChIKey of 4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]quinoline-3-carbonitrile?
The InChIKey is IJYQGHLBNCPKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-3-26-20-16(21)8-13(9-18(20)25-2)11-24-19-14(10-22)12-23-17-7-5-4-6-15(17)19/h4-9,12H,3,11H2,1-2H3,(H,23,24).
What are the key properties of 4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]quinoline-3-carbonitrile?
4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]quinoline-3-carbonitrile has a molecular weight of 367.84 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 133319468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).