2-amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile

C20H20N4 — CID 44591728

IUPAC2-amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile
SMILESCc1c(-c2ccccc2)c(C#N)c(N)c(C#N)c1N1CCCCC1
InChIInChI=1S/C20H20N4/c1-14-18(15-8-4-2-5-9-15)16(12-21)19(23)17(13-22)20(14)24-10-6-3-7-11-24/h2,4-5,8-9H,3,6-7,10-11,23H2,1H3
InChIKeyQROFJGNXLRAOJS-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.98
Rot. Bonds2

About 2-amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile

2-amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile (PubChem CID 44591728) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile
PubChem CID44591728
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name2-amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile
SMILESCc1c(-c2ccccc2)c(C#N)c(N)c(C#N)c1N1CCCCC1
InChIInChI=1S/C20H20N4/c1-14-18(15-8-4-2-5-9-15)16(12-21)19(23)17(13-22)20(14)24-10-6-3-7-11-24/h2,4-5,8-9H,3,6-7,10-11,23H2,1H3
InChIKeyQROFJGNXLRAOJS-UHFFFAOYSA-N
XLogP3.98
TPSA76.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(Benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile
CID 11601955
2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
CID 135144497
2-[[4,5-Bis(dimethylamino)naphthalen-1-yl]methylidene]propanedinitrile
CID 2316406
4-[2-(Dimethylamino)ethyl-methylamino]-2-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 156015992
4-[2-(Dimethylamino)ethyl-methylamino]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile
CID 156016658
2-[(4-Methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
CID 135144401
2-[(4-Methylanilino)methyl]-4-piperazin-1-ylbenzonitrile
CID 135144417
2-[[4-[(4-Cyanophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 156009570
2-[[4-[(4-Cyanophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 156011167
2-[[4-(4-Cyanophenyl)piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 156020311
4-(4-Methylpiperazin-1-yl)-2-(2-phenylethylamino)benzonitrile
CID 44443501
2-Amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 44591729

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile (CID 44591728) is 2-amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile is Cc1c(-c2ccccc2)c(C#N)c(N)c(C#N)c1N1CCCCC1.
What is the InChIKey of 2-amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile?
The InChIKey is QROFJGNXLRAOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4/c1-14-18(15-8-4-2-5-9-15)16(12-21)19(23)17(13-22)20(14)24-10-6-3-7-11-24/h2,4-5,8-9H,3,6-7,10-11,23H2,1H3.
What are the key properties of 2-amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile?
2-amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile has a molecular weight of 316.41 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 44591728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).