4-(3,5-dimethylanilino)-6-ethylquinoline-3-carbonitrile

C20H19N3 — CID 30845152

IUPAC4-(3,5-dimethylanilino)-6-ethylquinoline-3-carbonitrile
SMILESCCc1ccc2ncc(C#N)c(Nc3cc(C)cc(C)c3)c2c1
InChIInChI=1S/C20H19N3/c1-4-15-5-6-19-18(10-15)20(16(11-21)12-22-19)23-17-8-13(2)7-14(3)9-17/h5-10,12H,4H2,1-3H3,(H,22,23)
InChIKeyAEZFADSIRZICOE-UHFFFAOYSA-N
MW301.39 g/mol
LogP5.03
Rot. Bonds3

About 4-(3,5-dimethylanilino)-6-ethylquinoline-3-carbonitrile

4-(3,5-dimethylanilino)-6-ethylquinoline-3-carbonitrile (PubChem CID 30845152) has the molecular formula C20H19N3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-(3,5-dimethylanilino)-6-ethylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3,5-dimethylanilino)-6-ethylquinoline-3-carbonitrile
PubChem CID30845152
Molecular FormulaC20H19N3
Molecular Weight301.39 g/mol
Exact Mass301.16
IUPAC Name4-(3,5-dimethylanilino)-6-ethylquinoline-3-carbonitrile
SMILESCCc1ccc2ncc(C#N)c(Nc3cc(C)cc(C)c3)c2c1
InChIInChI=1S/C20H19N3/c1-4-15-5-6-19-18(10-15)20(16(11-21)12-22-19)23-17-8-13(2)7-14(3)9-17/h5-10,12H,4H2,1-3H3,(H,22,23)
InChIKeyAEZFADSIRZICOE-UHFFFAOYSA-N
XLogP5.03
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.39
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylanilino)-6-ethylquinoline-3-carbonitrile?
The IUPAC name of 4-(3,5-dimethylanilino)-6-ethylquinoline-3-carbonitrile (CID 30845152) is 4-(3,5-dimethylanilino)-6-ethylquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3,5-dimethylanilino)-6-ethylquinoline-3-carbonitrile?
The canonical SMILES for 4-(3,5-dimethylanilino)-6-ethylquinoline-3-carbonitrile is CCc1ccc2ncc(C#N)c(Nc3cc(C)cc(C)c3)c2c1.
What is the InChIKey of 4-(3,5-dimethylanilino)-6-ethylquinoline-3-carbonitrile?
The InChIKey is AEZFADSIRZICOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3/c1-4-15-5-6-19-18(10-15)20(16(11-21)12-22-19)23-17-8-13(2)7-14(3)9-17/h5-10,12H,4H2,1-3H3,(H,22,23).
What are the key properties of 4-(3,5-dimethylanilino)-6-ethylquinoline-3-carbonitrile?
4-(3,5-dimethylanilino)-6-ethylquinoline-3-carbonitrile has a molecular weight of 301.39 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylanilino)-6-ethylquinoline-3-carbonitrile is sourced from PubChem (CID 30845152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).