2-(aziridin-2-yl)-7-(4-methyl-N-(4-methylphenyl)anilino)quinoline-3-carbonitrile

C26H22N4 — CID 163570453

IUPAC2-(aziridin-2-yl)-7-(4-methyl-N-(4-methylphenyl)anilino)quinoline-3-carbonitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3cc(C#N)c(C4CN4)nc3c2)cc1
InChIInChI=1S/C26H22N4/c1-17-3-8-21(9-4-17)30(22-10-5-18(2)6-11-22)23-12-7-19-13-20(15-27)26(25-16-28-25)29-24(19)14-23/h3-14,25,28H,16H2,1-2H3
InChIKeyFYWVNIKXGWGDPD-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.84
Rot. Bonds4

About 2-(aziridin-2-yl)-7-(4-methyl-N-(4-methylphenyl)anilino)quinoline-3-carbonitrile

2-(aziridin-2-yl)-7-(4-methyl-N-(4-methylphenyl)anilino)quinoline-3-carbonitrile (PubChem CID 163570453) has the molecular formula C26H22N4 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-(aziridin-2-yl)-7-(4-methyl-N-(4-methylphenyl)anilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(aziridin-2-yl)-7-(4-methyl-N-(4-methylphenyl)anilino)quinoline-3-carbonitrile
PubChem CID163570453
Molecular FormulaC26H22N4
Molecular Weight390.49 g/mol
Exact Mass390.18
IUPAC Name2-(aziridin-2-yl)-7-(4-methyl-N-(4-methylphenyl)anilino)quinoline-3-carbonitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3cc(C#N)c(C4CN4)nc3c2)cc1
InChIInChI=1S/C26H22N4/c1-17-3-8-21(9-4-17)30(22-10-5-18(2)6-11-22)23-12-7-19-13-20(15-27)26(25-16-28-25)29-24(19)14-23/h3-14,25,28H,16H2,1-2H3
InChIKeyFYWVNIKXGWGDPD-UHFFFAOYSA-N
XLogP5.84
TPSA61.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,3-diisocyano-11,12-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4a,14b-dihydrophenanthro[9,10-b]quinoxaline-6,7-dicarbonitrile
CID 170655610
7-methyl-2-(methylamino)quinoline-3-carbonitrile
CID 84619502
3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile
CID 146221726
6-N,6-N,16-N,16-N-tetrakis(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166032335
ethane;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 145303596
2,3-bis[4-(N-phenylanilino)phenyl]quinoxaline-6,7-dicarbonitrile
CID 156781139
1-ethyl-2-oxo-7-(N-phenylanilino)quinoline-3-carbonitrile
CID 150524428
2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 1156425
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159454269
5-(N-(3-hydroxy-4-methylphenyl)-4-methylanilino)-2-methylphenol
CID 170298628
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-N-[4-[N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-(4-methyl-N-(4-methylphenyl)anilino)anilino]phenyl]-1-N,1-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 144971641
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
CID 158470830

Frequently Asked Questions

What is the IUPAC name of 2-(aziridin-2-yl)-7-(4-methyl-N-(4-methylphenyl)anilino)quinoline-3-carbonitrile?
The IUPAC name of 2-(aziridin-2-yl)-7-(4-methyl-N-(4-methylphenyl)anilino)quinoline-3-carbonitrile (CID 163570453) is 2-(aziridin-2-yl)-7-(4-methyl-N-(4-methylphenyl)anilino)quinoline-3-carbonitrile.
What is the SMILES notation for 2-(aziridin-2-yl)-7-(4-methyl-N-(4-methylphenyl)anilino)quinoline-3-carbonitrile?
The canonical SMILES for 2-(aziridin-2-yl)-7-(4-methyl-N-(4-methylphenyl)anilino)quinoline-3-carbonitrile is Cc1ccc(N(c2ccc(C)cc2)c2ccc3cc(C#N)c(C4CN4)nc3c2)cc1.
What is the InChIKey of 2-(aziridin-2-yl)-7-(4-methyl-N-(4-methylphenyl)anilino)quinoline-3-carbonitrile?
The InChIKey is FYWVNIKXGWGDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4/c1-17-3-8-21(9-4-17)30(22-10-5-18(2)6-11-22)23-12-7-19-13-20(15-27)26(25-16-28-25)29-24(19)14-23/h3-14,25,28H,16H2,1-2H3.
What are the key properties of 2-(aziridin-2-yl)-7-(4-methyl-N-(4-methylphenyl)anilino)quinoline-3-carbonitrile?
2-(aziridin-2-yl)-7-(4-methyl-N-(4-methylphenyl)anilino)quinoline-3-carbonitrile has a molecular weight of 390.49 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-2-yl)-7-(4-methyl-N-(4-methylphenyl)anilino)quinoline-3-carbonitrile is sourced from PubChem (CID 163570453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).