2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile

C21H22N4O — CID 44591730

IUPAC2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile
SMILESCOc1ccc(-c2c(C)c(N3CCCCC3)c(C#N)c(N)c2C#N)cc1
InChIInChI=1S/C21H22N4O/c1-14-19(15-6-8-16(26-2)9-7-15)17(12-22)20(24)18(13-23)21(14)25-10-4-3-5-11-25/h6-9H,3-5,10-11,24H2,1-2H3
InChIKeyVXUADJUREVPOSE-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.99
Rot. Bonds3

About 2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile

2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile (PubChem CID 44591730) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile
PubChem CID44591730
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile
SMILESCOc1ccc(-c2c(C)c(N3CCCCC3)c(C#N)c(N)c2C#N)cc1
InChIInChI=1S/C21H22N4O/c1-14-19(15-6-8-16(26-2)9-7-15)17(12-22)20(24)18(13-23)21(14)25-10-4-3-5-11-25/h6-9H,3-5,10-11,24H2,1-2H3
InChIKeyVXUADJUREVPOSE-UHFFFAOYSA-N
XLogP3.99
TPSA86.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile (CID 44591730) is 2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile is COc1ccc(-c2c(C)c(N3CCCCC3)c(C#N)c(N)c2C#N)cc1.
What is the InChIKey of 2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile?
The InChIKey is VXUADJUREVPOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14-19(15-6-8-16(26-2)9-7-15)17(12-22)20(24)18(13-23)21(14)25-10-4-3-5-11-25/h6-9H,3-5,10-11,24H2,1-2H3.
What are the key properties of 2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile?
2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile has a molecular weight of 346.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 44591730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).