2-[2-cyano-5,5-dimethyl-3-(3,4,5-trimethylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile

C20H26N4 — CID 164763104

IUPAC2-[2-cyano-5,5-dimethyl-3-(3,4,5-trimethylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1CN(C2=C(C#N)C(=C(C#N)C#N)CC(C)(C)C2)CC(C)C1C
InChIInChI=1S/C20H26N4/c1-13-11-24(12-14(2)15(13)3)19-7-20(4,5)6-17(18(19)10-23)16(8-21)9-22/h13-15H,6-7,11-12H2,1-5H3
InChIKeyDVDXKYJHRSVDLW-UHFFFAOYSA-N
MW322.46 g/mol
LogP4.15
Rot. Bonds1

About 2-[2-cyano-5,5-dimethyl-3-(3,4,5-trimethylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile

2-[2-cyano-5,5-dimethyl-3-(3,4,5-trimethylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 164763104) has the molecular formula C20H26N4 and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-[2-cyano-5,5-dimethyl-3-(3,4,5-trimethylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-cyano-5,5-dimethyl-3-(3,4,5-trimethylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID164763104
Molecular FormulaC20H26N4
Molecular Weight322.46 g/mol
Exact Mass322.22
IUPAC Name2-[2-cyano-5,5-dimethyl-3-(3,4,5-trimethylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1CN(C2=C(C#N)C(=C(C#N)C#N)CC(C)(C)C2)CC(C)C1C
InChIInChI=1S/C20H26N4/c1-13-11-24(12-14(2)15(13)3)19-7-20(4,5)6-17(18(19)10-23)16(8-21)9-22/h13-15H,6-7,11-12H2,1-5H3
InChIKeyDVDXKYJHRSVDLW-UHFFFAOYSA-N
XLogP4.15
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
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-5,5-dimethyl-3-(3,4,5-trimethylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-cyano-5,5-dimethyl-3-(3,4,5-trimethylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile (CID 164763104) is 2-[2-cyano-5,5-dimethyl-3-(3,4,5-trimethylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-cyano-5,5-dimethyl-3-(3,4,5-trimethylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-cyano-5,5-dimethyl-3-(3,4,5-trimethylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile is CC1CN(C2=C(C#N)C(=C(C#N)C#N)CC(C)(C)C2)CC(C)C1C.
What is the InChIKey of 2-[2-cyano-5,5-dimethyl-3-(3,4,5-trimethylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is DVDXKYJHRSVDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4/c1-13-11-24(12-14(2)15(13)3)19-7-20(4,5)6-17(18(19)10-23)16(8-21)9-22/h13-15H,6-7,11-12H2,1-5H3.
What are the key properties of 2-[2-cyano-5,5-dimethyl-3-(3,4,5-trimethylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile?
2-[2-cyano-5,5-dimethyl-3-(3,4,5-trimethylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 322.46 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-5,5-dimethyl-3-(3,4,5-trimethylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 164763104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).