(3E,5E)-6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylhexa-3,5-dienenitrile

C18H20N2O2 — CID 134852871

IUPAC(3E,5E)-6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylhexa-3,5-dienenitrile
SMILESN#CC(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C18H20N2O2/c19-13-16(20-10-4-1-5-11-20)7-3-2-6-15-8-9-17-18(12-15)22-14-21-17/h2-3,6-9,12,16H,1,4-5,10-11,14H2/b6-2+,7-3+
InChIKeyLAQFGSOSGGTMLI-YPCIICBESA-N
MW296.37 g/mol
LogP3.36
Rot. Bonds4

About (3E,5E)-6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylhexa-3,5-dienenitrile

(3E,5E)-6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylhexa-3,5-dienenitrile (PubChem CID 134852871) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (3E,5E)-6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5E)-6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylhexa-3,5-dienenitrile
PubChem CID134852871
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(3E,5E)-6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylhexa-3,5-dienenitrile
SMILESN#CC(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C18H20N2O2/c19-13-16(20-10-4-1-5-11-20)7-3-2-6-15-8-9-17-18(12-15)22-14-21-17/h2-3,6-9,12,16H,1,4-5,10-11,14H2/b6-2+,7-3+
InChIKeyLAQFGSOSGGTMLI-YPCIICBESA-N
XLogP3.36
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 163759026
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one
CID 10244953
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
5-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylpenta-2,4-dienamide
CID 87362285
3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile
CID 82089529
(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 160815421
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
(1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one
CID 98043226
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile
CID 7282964
1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
CID 116860043
1-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylmethanimine
CID 714703

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylhexa-3,5-dienenitrile?
The IUPAC name of (3E,5E)-6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylhexa-3,5-dienenitrile (CID 134852871) is (3E,5E)-6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylhexa-3,5-dienenitrile.
What is the SMILES notation for (3E,5E)-6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylhexa-3,5-dienenitrile?
The canonical SMILES for (3E,5E)-6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylhexa-3,5-dienenitrile is N#CC(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of (3E,5E)-6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylhexa-3,5-dienenitrile?
The InChIKey is LAQFGSOSGGTMLI-YPCIICBESA-N. The full InChI is InChI=1S/C18H20N2O2/c19-13-16(20-10-4-1-5-11-20)7-3-2-6-15-8-9-17-18(12-15)22-14-21-17/h2-3,6-9,12,16H,1,4-5,10-11,14H2/b6-2+,7-3+.
What are the key properties of (3E,5E)-6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylhexa-3,5-dienenitrile?
(3E,5E)-6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylhexa-3,5-dienenitrile has a molecular weight of 296.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylhexa-3,5-dienenitrile is sourced from PubChem (CID 134852871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).