2-[2-cyano-3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C20H28N4 — CID 164763179

IUPAC2-[2-cyano-3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCCCC(CC)CNC1=C(C#N)C(=C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C20H28N4/c1-5-7-8-15(6-2)14-24-19-10-20(3,4)9-17(18(19)13-23)16(11-21)12-22/h15,24H,5-10,14H2,1-4H3
InChIKeyWYZBLOCIISFSIQ-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.73
Rot. Bonds7

About 2-[2-cyano-3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[2-cyano-3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 164763179) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-[2-cyano-3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-cyano-3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID164763179
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name2-[2-cyano-3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCCCC(CC)CNC1=C(C#N)C(=C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C20H28N4/c1-5-7-8-15(6-2)14-24-19-10-20(3,4)9-17(18(19)13-23)16(11-21)12-22/h15,24H,5-10,14H2,1-4H3
InChIKeyWYZBLOCIISFSIQ-UHFFFAOYSA-N
XLogP4.73
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-cyano-3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 164763179) is 2-[2-cyano-3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-cyano-3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-cyano-3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CCCCC(CC)CNC1=C(C#N)C(=C(C#N)C#N)CC(C)(C)C1.
What is the InChIKey of 2-[2-cyano-3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is WYZBLOCIISFSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4/c1-5-7-8-15(6-2)14-24-19-10-20(3,4)9-17(18(19)13-23)16(11-21)12-22/h15,24H,5-10,14H2,1-4H3.
What are the key properties of 2-[2-cyano-3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[2-cyano-3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 324.47 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 164763179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).