4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethylquinoline-6-carbonitrile

C20H18ClN3O — CID 22601583

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethylquinoline-6-carbonitrile
SMILESCCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)ccnc12
InChIInChI=1S/C20H18ClN3O/c1-3-15-8-14(11-22)9-16-18(6-7-23-20(15)16)24-12-13-4-5-19(25-2)17(21)10-13/h4-10H,3,12H2,1-2H3,(H,23,24)
InChIKeyJVOUAVGOPSBDQT-UHFFFAOYSA-N
MW351.84 g/mol
LogP4.94
Rot. Bonds5

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethylquinoline-6-carbonitrile

4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethylquinoline-6-carbonitrile (PubChem CID 22601583) has the molecular formula C20H18ClN3O and a molecular weight of 351.84 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethylquinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethylquinoline-6-carbonitrile
PubChem CID22601583
Molecular FormulaC20H18ClN3O
Molecular Weight351.84 g/mol
Exact Mass351.11
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethylquinoline-6-carbonitrile
SMILESCCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)ccnc12
InChIInChI=1S/C20H18ClN3O/c1-3-15-8-14(11-22)9-16-18(6-7-23-20(15)16)24-12-13-4-5-19(25-2)17(21)10-13/h4-10H,3,12H2,1-2H3,(H,23,24)
InChIKeyJVOUAVGOPSBDQT-UHFFFAOYSA-N
XLogP4.94
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethylquinoline-6-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethylquinoline-6-carbonitrile (CID 22601583) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethylquinoline-6-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethylquinoline-6-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethylquinoline-6-carbonitrile is CCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)ccnc12.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethylquinoline-6-carbonitrile?
The InChIKey is JVOUAVGOPSBDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O/c1-3-15-8-14(11-22)9-16-18(6-7-23-20(15)16)24-12-13-4-5-19(25-2)17(21)10-13/h4-10H,3,12H2,1-2H3,(H,23,24).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethylquinoline-6-carbonitrile?
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethylquinoline-6-carbonitrile has a molecular weight of 351.84 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethylquinoline-6-carbonitrile is sourced from PubChem (CID 22601583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).