2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile

C16H24N2O — CID 145394551

IUPAC2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)OC
InChIInChI=1S/C16H24N2O/c1-5-15(19-4)12-14(2)13-18-10-7-16(3,6-9-17)8-11-18/h5,12H,1-2,6-8,10-11,13H2,3-4H3/b15-12+
InChIKeyCJYUMEBFMGKESE-NTCAYCPXSA-N
MW260.38 g/mol
LogP3.27
Rot. Bonds6

About 2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile

2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile (PubChem CID 145394551) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
PubChem CID145394551
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)OC
InChIInChI=1S/C16H24N2O/c1-5-15(19-4)12-14(2)13-18-10-7-16(3,6-9-17)8-11-18/h5,12H,1-2,6-8,10-11,13H2,3-4H3/b15-12+
InChIKeyCJYUMEBFMGKESE-NTCAYCPXSA-N
XLogP3.27
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile (CID 145394551) is 2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile is C=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)OC.
What is the InChIKey of 2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The InChIKey is CJYUMEBFMGKESE-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H24N2O/c1-5-15(19-4)12-14(2)13-18-10-7-16(3,6-9-17)8-11-18/h5,12H,1-2,6-8,10-11,13H2,3-4H3/b15-12+.
What are the key properties of 2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile has a molecular weight of 260.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).