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

C18H22N4 — CID 154691803

IUPAC2-[2-cyano-5,5-dimethyl-3-(4-methylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1CCN(C2=C(C#N)C(=C(C#N)C#N)CC(C)(C)C2)CC1
InChIInChI=1S/C18H22N4/c1-13-4-6-22(7-5-13)17-9-18(2,3)8-15(16(17)12-21)14(10-19)11-20/h13H,4-9H2,1-3H3
InChIKeyWDYKTTLTUVVWIC-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.66
Rot. Bonds1

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

2-[2-cyano-5,5-dimethyl-3-(4-methylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 154691803) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-[2-cyano-5,5-dimethyl-3-(4-methylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-cyano-5,5-dimethyl-3-(4-methylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID154691803
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC Name2-[2-cyano-5,5-dimethyl-3-(4-methylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1CCN(C2=C(C#N)C(=C(C#N)C#N)CC(C)(C)C2)CC1
InChIInChI=1S/C18H22N4/c1-13-4-6-22(7-5-13)17-9-18(2,3)8-15(16(17)12-21)14(10-19)11-20/h13H,4-9H2,1-3H3
InChIKeyWDYKTTLTUVVWIC-UHFFFAOYSA-N
XLogP3.66
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.66
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-(4-methylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-cyano-5,5-dimethyl-3-(4-methylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile (CID 154691803) is 2-[2-cyano-5,5-dimethyl-3-(4-methylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-cyano-5,5-dimethyl-3-(4-methylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-cyano-5,5-dimethyl-3-(4-methylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile is CC1CCN(C2=C(C#N)C(=C(C#N)C#N)CC(C)(C)C2)CC1.
What is the InChIKey of 2-[2-cyano-5,5-dimethyl-3-(4-methylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is WDYKTTLTUVVWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4/c1-13-4-6-22(7-5-13)17-9-18(2,3)8-15(16(17)12-21)14(10-19)11-20/h13H,4-9H2,1-3H3.
What are the key properties of 2-[2-cyano-5,5-dimethyl-3-(4-methylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile?
2-[2-cyano-5,5-dimethyl-3-(4-methylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 294.40 g/mol, XLogP of 3.66, 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-(4-methylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 154691803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).