acetonitrile;(3Z)-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;ethane

C20H30N4 — CID 145394447

IUPACacetonitrile;(3Z)-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;ethane
SMILESC=C(C#N)/C=C\C(=C)CN1CCC(C)(CC#N)CC1.CC.CC#N
InChIInChI=1S/C16H21N3.C2H3N.C2H6/c1-14(12-18)4-5-15(2)13-19-10-7-16(3,6-9-17)8-11-19;1-2-3;1-2/h4-5H,1-2,6-8,10-11,13H2,3H3;1H3;1-2H3/b5-4-;;
InChIKeyWBECWWHWBYSELH-WNCVTPEDSA-N
MW326.49 g/mol
LogP4.75
Rot. Bonds5

About acetonitrile;(3Z)-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;ethane

acetonitrile;(3Z)-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;ethane (PubChem CID 145394447) has the molecular formula C20H30N4 and a molecular weight of 326.49 g/mol. Its IUPAC name is acetonitrile;(3Z)-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;ethane.

Molecular Properties

Compound Nameacetonitrile;(3Z)-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;ethane
PubChem CID145394447
Molecular FormulaC20H30N4
Molecular Weight326.49 g/mol
Exact Mass326.25
IUPAC Nameacetonitrile;(3Z)-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;ethane
SMILESC=C(C#N)/C=C\C(=C)CN1CCC(C)(CC#N)CC1.CC.CC#N
InChIInChI=1S/C16H21N3.C2H3N.C2H6/c1-14(12-18)4-5-15(2)13-19-10-7-16(3,6-9-17)8-11-19;1-2-3;1-2/h4-5H,1-2,6-8,10-11,13H2,3H3;1H3;1-2H3/b5-4-;;
InChIKeyWBECWWHWBYSELH-WNCVTPEDSA-N
XLogP4.75
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 acetonitrile;(3Z)-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;ethane?
The IUPAC name of acetonitrile;(3Z)-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;ethane (CID 145394447) is acetonitrile;(3Z)-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;ethane.
What is the SMILES notation for acetonitrile;(3Z)-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;ethane?
The canonical SMILES for acetonitrile;(3Z)-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;ethane is C=C(C#N)/C=C\C(=C)CN1CCC(C)(CC#N)CC1.CC.CC#N.
What is the InChIKey of acetonitrile;(3Z)-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;ethane?
The InChIKey is WBECWWHWBYSELH-WNCVTPEDSA-N. The full InChI is InChI=1S/C16H21N3.C2H3N.C2H6/c1-14(12-18)4-5-15(2)13-19-10-7-16(3,6-9-17)8-11-19;1-2-3;1-2/h4-5H,1-2,6-8,10-11,13H2,3H3;1H3;1-2H3/b5-4-;;.
What are the key properties of acetonitrile;(3Z)-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;ethane?
acetonitrile;(3Z)-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;ethane has a molecular weight of 326.49 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(3Z)-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;ethane is sourced from PubChem (CID 145394447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).