2-amino-4-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]-6-(diethylamino)pyridin-1-ium-3,5-dicarbonitrile

C21H23N6+ — CID 7973439

IUPAC2-amino-4-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]-6-(diethylamino)pyridin-1-ium-3,5-dicarbonitrile
SMILESCCN(CC)c1[nH+]c(N)c(C#N)c([C@@H](C#N)Cc2ccc(C)cc2)c1C#N
InChIInChI=1S/C21H22N6/c1-4-27(5-2)21-18(13-24)19(17(12-23)20(25)26-21)16(11-22)10-15-8-6-14(3)7-9-15/h6-9,16H,4-5,10H2,1-3H3,(H2,25,26)/p+1/t16-/m1/s1
InChIKeyXRELZPLQBBNCLI-MRXNPFEDSA-O
MW359.46 g/mol
LogP2.83
Rot. Bonds6

About 2-amino-4-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]-6-(diethylamino)pyridin-1-ium-3,5-dicarbonitrile

2-amino-4-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]-6-(diethylamino)pyridin-1-ium-3,5-dicarbonitrile (PubChem CID 7973439) has the molecular formula C21H23N6+ and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-amino-4-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]-6-(diethylamino)pyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]-6-(diethylamino)pyridin-1-ium-3,5-dicarbonitrile
PubChem CID7973439
Molecular FormulaC21H23N6+
Molecular Weight359.46 g/mol
Exact Mass359.20
IUPAC Name2-amino-4-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]-6-(diethylamino)pyridin-1-ium-3,5-dicarbonitrile
SMILESCCN(CC)c1[nH+]c(N)c(C#N)c([C@@H](C#N)Cc2ccc(C)cc2)c1C#N
InChIInChI=1S/C21H22N6/c1-4-27(5-2)21-18(13-24)19(17(12-23)20(25)26-21)16(11-22)10-15-8-6-14(3)7-9-15/h6-9,16H,4-5,10H2,1-3H3,(H2,25,26)/p+1/t16-/m1/s1
InChIKeyXRELZPLQBBNCLI-MRXNPFEDSA-O
XLogP2.83
TPSA114.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethylphenyl)-2-(4-methylphenyl)propanenitrile
CID 82087236
2-amino-4-[(1S)-1-cyano-2-phenylethyl]-6-morpholin-4-ylpyridin-1-ium-3,5-dicarbonitrile
CID 7129524
2-(2-chlorophenyl)-3-(4-methylphenyl)propanenitrile
CID 82088876
2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile
CID 114880375
2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139969
(2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile
CID 95032279
2-cyano-3-(4-methylphenyl)propanamide
CID 121217853
(2S)-5,6-diamino-8-(diethylamino)-2-ethyl-1,2-dihydrofuro[2,3-c][2,7]naphthyridine-4,7-diium-9-carbonitrile
CID 2117481
2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
CID 7395737
2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 6935834
2-(3-fluoro-4-methoxyphenyl)-3-(4-methylphenyl)propanenitrile
CID 82092833
2-[(4-aminophenyl)methyl-ethylamino]-6-bromobenzonitrile
CID 114887477

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]-6-(diethylamino)pyridin-1-ium-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]-6-(diethylamino)pyridin-1-ium-3,5-dicarbonitrile (CID 7973439) is 2-amino-4-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]-6-(diethylamino)pyridin-1-ium-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]-6-(diethylamino)pyridin-1-ium-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]-6-(diethylamino)pyridin-1-ium-3,5-dicarbonitrile is CCN(CC)c1[nH+]c(N)c(C#N)c([C@@H](C#N)Cc2ccc(C)cc2)c1C#N.
What is the InChIKey of 2-amino-4-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]-6-(diethylamino)pyridin-1-ium-3,5-dicarbonitrile?
The InChIKey is XRELZPLQBBNCLI-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H22N6/c1-4-27(5-2)21-18(13-24)19(17(12-23)20(25)26-21)16(11-22)10-15-8-6-14(3)7-9-15/h6-9,16H,4-5,10H2,1-3H3,(H2,25,26)/p+1/t16-/m1/s1.
What are the key properties of 2-amino-4-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]-6-(diethylamino)pyridin-1-ium-3,5-dicarbonitrile?
2-amino-4-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]-6-(diethylamino)pyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 359.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]-6-(diethylamino)pyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 7973439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).