2-amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile

C21H22N4 — CID 44591729

IUPAC2-amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile
SMILESCc1c(-c2ccccc2)c(C#N)c(N)c(C#N)c1N1CCC(C)CC1
InChIInChI=1S/C21H22N4/c1-14-8-10-25(11-9-14)21-15(2)19(16-6-4-3-5-7-16)17(12-22)20(24)18(21)13-23/h3-7,14H,8-11,24H2,1-2H3
InChIKeyJGAVBSFFPDXHFU-UHFFFAOYSA-N
MW330.44 g/mol
LogP4.22
Rot. Bonds2

About 2-amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile

2-amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile (PubChem CID 44591729) has the molecular formula C21H22N4 and a molecular weight of 330.44 g/mol. Its IUPAC name is 2-amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile
PubChem CID44591729
Molecular FormulaC21H22N4
Molecular Weight330.44 g/mol
Exact Mass330.18
IUPAC Name2-amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile
SMILESCc1c(-c2ccccc2)c(C#N)c(N)c(C#N)c1N1CCC(C)CC1
InChIInChI=1S/C21H22N4/c1-14-8-10-25(11-9-14)21-15(2)19(16-6-4-3-5-7-16)17(12-22)20(24)18(21)13-23/h3-7,14H,8-11,24H2,1-2H3
InChIKeyJGAVBSFFPDXHFU-UHFFFAOYSA-N
XLogP4.22
TPSA76.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile (CID 44591729) is 2-amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile is Cc1c(-c2ccccc2)c(C#N)c(N)c(C#N)c1N1CCC(C)CC1.
What is the InChIKey of 2-amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile?
The InChIKey is JGAVBSFFPDXHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4/c1-14-8-10-25(11-9-14)21-15(2)19(16-6-4-3-5-7-16)17(12-22)20(24)18(21)13-23/h3-7,14H,8-11,24H2,1-2H3.
What are the key properties of 2-amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile?
2-amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile has a molecular weight of 330.44 g/mol, XLogP of 4.22, 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-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 44591729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).