(2E,3Z)-2-ethylidene-5-[1-[(3E)-3-methylpenta-1,3-dien-2-yl]piperidin-4-yl]hexa-3,5-dienenitrile

C19H26N2 — CID 130216637

IUPAC(2E,3Z)-2-ethylidene-5-[1-[(3E)-3-methylpenta-1,3-dien-2-yl]piperidin-4-yl]hexa-3,5-dienenitrile
SMILESC=C(/C=C\C(C#N)=C/C)C1CCN(C(=C)/C(C)=C/C)CC1
InChIInChI=1S/C19H26N2/c1-6-15(3)17(5)21-12-10-19(11-13-21)16(4)8-9-18(7-2)14-20/h6-9,19H,4-5,10-13H2,1-3H3/b9-8-,15-6+,18-7+
InChIKeyLWBFILUINZQABY-PNOHCUKRSA-N
MW282.43 g/mol
LogP4.76
Rot. Bonds5

About (2E,3Z)-2-ethylidene-5-[1-[(3E)-3-methylpenta-1,3-dien-2-yl]piperidin-4-yl]hexa-3,5-dienenitrile

(2E,3Z)-2-ethylidene-5-[1-[(3E)-3-methylpenta-1,3-dien-2-yl]piperidin-4-yl]hexa-3,5-dienenitrile (PubChem CID 130216637) has the molecular formula C19H26N2 and a molecular weight of 282.43 g/mol. Its IUPAC name is (2E,3Z)-2-ethylidene-5-[1-[(3E)-3-methylpenta-1,3-dien-2-yl]piperidin-4-yl]hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3Z)-2-ethylidene-5-[1-[(3E)-3-methylpenta-1,3-dien-2-yl]piperidin-4-yl]hexa-3,5-dienenitrile
PubChem CID130216637
Molecular FormulaC19H26N2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC Name(2E,3Z)-2-ethylidene-5-[1-[(3E)-3-methylpenta-1,3-dien-2-yl]piperidin-4-yl]hexa-3,5-dienenitrile
SMILESC=C(/C=C\C(C#N)=C/C)C1CCN(C(=C)/C(C)=C/C)CC1
InChIInChI=1S/C19H26N2/c1-6-15(3)17(5)21-12-10-19(11-13-21)16(4)8-9-18(7-2)14-20/h6-9,19H,4-5,10-13H2,1-3H3/b9-8-,15-6+,18-7+
InChIKeyLWBFILUINZQABY-PNOHCUKRSA-N
XLogP4.76
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 143291059
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CID 4444125
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CID 16737638
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CID 16737823
CID 16737823
CID 21516734
CID 21516734
CID 25093736
CID 25093736
CID 57764398
CID 57764398
CID 67896966
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CID 88554098
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CID 88968722
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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-ethylidene-5-[1-[(3E)-3-methylpenta-1,3-dien-2-yl]piperidin-4-yl]hexa-3,5-dienenitrile?
The IUPAC name of (2E,3Z)-2-ethylidene-5-[1-[(3E)-3-methylpenta-1,3-dien-2-yl]piperidin-4-yl]hexa-3,5-dienenitrile (CID 130216637) is (2E,3Z)-2-ethylidene-5-[1-[(3E)-3-methylpenta-1,3-dien-2-yl]piperidin-4-yl]hexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3Z)-2-ethylidene-5-[1-[(3E)-3-methylpenta-1,3-dien-2-yl]piperidin-4-yl]hexa-3,5-dienenitrile?
The canonical SMILES for (2E,3Z)-2-ethylidene-5-[1-[(3E)-3-methylpenta-1,3-dien-2-yl]piperidin-4-yl]hexa-3,5-dienenitrile is C=C(/C=C\C(C#N)=C/C)C1CCN(C(=C)/C(C)=C/C)CC1.
What is the InChIKey of (2E,3Z)-2-ethylidene-5-[1-[(3E)-3-methylpenta-1,3-dien-2-yl]piperidin-4-yl]hexa-3,5-dienenitrile?
The InChIKey is LWBFILUINZQABY-PNOHCUKRSA-N. The full InChI is InChI=1S/C19H26N2/c1-6-15(3)17(5)21-12-10-19(11-13-21)16(4)8-9-18(7-2)14-20/h6-9,19H,4-5,10-13H2,1-3H3/b9-8-,15-6+,18-7+.
What are the key properties of (2E,3Z)-2-ethylidene-5-[1-[(3E)-3-methylpenta-1,3-dien-2-yl]piperidin-4-yl]hexa-3,5-dienenitrile?
(2E,3Z)-2-ethylidene-5-[1-[(3E)-3-methylpenta-1,3-dien-2-yl]piperidin-4-yl]hexa-3,5-dienenitrile has a molecular weight of 282.43 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-ethylidene-5-[1-[(3E)-3-methylpenta-1,3-dien-2-yl]piperidin-4-yl]hexa-3,5-dienenitrile is sourced from PubChem (CID 130216637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).