(2E,5Z)-2-[2-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]prop-2-enylidene]-3,4-dimethylideneocta-5,7-dienenitrile

C22H27N3 — CID 145394385

IUPAC(2E,5Z)-2-[2-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]prop-2-enylidene]-3,4-dimethylideneocta-5,7-dienenitrile
SMILESC=C/C=C\C(=C)C(=C)/C(C#N)=C\C(=C)CN1CCC(C)(CC#N)CC1
InChIInChI=1S/C22H27N3/c1-6-7-8-19(3)20(4)21(16-24)15-18(2)17-25-13-10-22(5,9-12-23)11-14-25/h6-8,15H,1-4,9-11,13-14,17H2,5H3/b8-7-,21-15-
InChIKeyINKNVUWRAJOWLA-YPGPPQOYSA-N
MW333.48 g/mol
LogP4.86
Rot. Bonds8

About (2E,5Z)-2-[2-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]prop-2-enylidene]-3,4-dimethylideneocta-5,7-dienenitrile

(2E,5Z)-2-[2-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]prop-2-enylidene]-3,4-dimethylideneocta-5,7-dienenitrile (PubChem CID 145394385) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is (2E,5Z)-2-[2-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]prop-2-enylidene]-3,4-dimethylideneocta-5,7-dienenitrile.

Molecular Properties

Compound Name(2E,5Z)-2-[2-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]prop-2-enylidene]-3,4-dimethylideneocta-5,7-dienenitrile
PubChem CID145394385
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name(2E,5Z)-2-[2-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]prop-2-enylidene]-3,4-dimethylideneocta-5,7-dienenitrile
SMILESC=C/C=C\C(=C)C(=C)/C(C#N)=C\C(=C)CN1CCC(C)(CC#N)CC1
InChIInChI=1S/C22H27N3/c1-6-7-8-19(3)20(4)21(16-24)15-18(2)17-25-13-10-22(5,9-12-23)11-14-25/h6-8,15H,1-4,9-11,13-14,17H2,5H3/b8-7-,21-15-
InChIKeyINKNVUWRAJOWLA-YPGPPQOYSA-N
XLogP4.86
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-[2-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]prop-2-enylidene]-3,4-dimethylideneocta-5,7-dienenitrile?
The IUPAC name of (2E,5Z)-2-[2-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]prop-2-enylidene]-3,4-dimethylideneocta-5,7-dienenitrile (CID 145394385) is (2E,5Z)-2-[2-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]prop-2-enylidene]-3,4-dimethylideneocta-5,7-dienenitrile.
What is the SMILES notation for (2E,5Z)-2-[2-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]prop-2-enylidene]-3,4-dimethylideneocta-5,7-dienenitrile?
The canonical SMILES for (2E,5Z)-2-[2-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]prop-2-enylidene]-3,4-dimethylideneocta-5,7-dienenitrile is C=C/C=C\C(=C)C(=C)/C(C#N)=C\C(=C)CN1CCC(C)(CC#N)CC1.
What is the InChIKey of (2E,5Z)-2-[2-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]prop-2-enylidene]-3,4-dimethylideneocta-5,7-dienenitrile?
The InChIKey is INKNVUWRAJOWLA-YPGPPQOYSA-N. The full InChI is InChI=1S/C22H27N3/c1-6-7-8-19(3)20(4)21(16-24)15-18(2)17-25-13-10-22(5,9-12-23)11-14-25/h6-8,15H,1-4,9-11,13-14,17H2,5H3/b8-7-,21-15-.
What are the key properties of (2E,5Z)-2-[2-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]prop-2-enylidene]-3,4-dimethylideneocta-5,7-dienenitrile?
(2E,5Z)-2-[2-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]prop-2-enylidene]-3,4-dimethylideneocta-5,7-dienenitrile has a molecular weight of 333.48 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-2-[2-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]prop-2-enylidene]-3,4-dimethylideneocta-5,7-dienenitrile is sourced from PubChem (CID 145394385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).