ethane;2-[4-methyl-1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]acetonitrile

C20H36N2 — CID 145394469

IUPACethane;2-[4-methyl-1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]acetonitrile
SMILESC=C/C(C)=C\C(=C)CN1CCC(C)(CC#N)CC1.CC.CC
InChIInChI=1S/C16H24N2.2C2H6/c1-5-14(2)12-15(3)13-18-10-7-16(4,6-9-17)8-11-18;2*1-2/h5,12H,1,3,6-8,10-11,13H2,2,4H3;2*1-2H3/b14-12-;;
InChIKeyKAJVRYFMJUTWLY-NEKXZPCZSA-N
MW304.52 g/mol
LogP5.74
Rot. Bonds5

About ethane;2-[4-methyl-1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]acetonitrile

ethane;2-[4-methyl-1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]acetonitrile (PubChem CID 145394469) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is ethane;2-[4-methyl-1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[4-methyl-1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]acetonitrile
PubChem CID145394469
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC Nameethane;2-[4-methyl-1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]acetonitrile
SMILESC=C/C(C)=C\C(=C)CN1CCC(C)(CC#N)CC1.CC.CC
InChIInChI=1S/C16H24N2.2C2H6/c1-5-14(2)12-15(3)13-18-10-7-16(4,6-9-17)8-11-18;2*1-2/h5,12H,1,3,6-8,10-11,13H2,2,4H3;2*1-2H3/b14-12-;;
InChIKeyKAJVRYFMJUTWLY-NEKXZPCZSA-N
XLogP5.74
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-methyl-1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The IUPAC name of ethane;2-[4-methyl-1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]acetonitrile (CID 145394469) is ethane;2-[4-methyl-1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for ethane;2-[4-methyl-1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for ethane;2-[4-methyl-1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]acetonitrile is C=C/C(C)=C\C(=C)CN1CCC(C)(CC#N)CC1.CC.CC.
What is the InChIKey of ethane;2-[4-methyl-1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The InChIKey is KAJVRYFMJUTWLY-NEKXZPCZSA-N. The full InChI is InChI=1S/C16H24N2.2C2H6/c1-5-14(2)12-15(3)13-18-10-7-16(4,6-9-17)8-11-18;2*1-2/h5,12H,1,3,6-8,10-11,13H2,2,4H3;2*1-2H3/b14-12-;;.
What are the key properties of ethane;2-[4-methyl-1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
ethane;2-[4-methyl-1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]acetonitrile has a molecular weight of 304.52 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-methyl-1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).