ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile

C14H22N2 — CID 143493874

IUPACethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile
SMILESC=C/C=C(\C=C)C1(C#N)CCNCC1.CC
InChIInChI=1S/C12H16N2.C2H6/c1-3-5-11(4-2)12(10-13)6-8-14-9-7-12;1-2/h3-5,14H,1-2,6-9H2;1-2H3/b11-5+;
InChIKeyZYNBLPSHPMLOFQ-HMXKFKBXSA-N
MW218.34 g/mol
LogP3.20
Rot. Bonds3

About ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile

ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile (PubChem CID 143493874) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Nameethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile
PubChem CID143493874
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Nameethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile
SMILESC=C/C=C(\C=C)C1(C#N)CCNCC1.CC
InChIInChI=1S/C12H16N2.C2H6/c1-3-5-11(4-2)12(10-13)6-8-14-9-7-12;1-2/h3-5,14H,1-2,6-9H2;1-2H3/b11-5+;
InChIKeyZYNBLPSHPMLOFQ-HMXKFKBXSA-N
XLogP3.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile
CID 143443266
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile
CID 143443979
4-[(3E,5Z)-octa-3,5-dien-3-yl]piperidine-4-carbonitrile
CID 143030524
4-methyl-4-penta-2,4-dien-2-ylpiperidine
CID 123383540
N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate
CID 142909233
1-[(3E)-hexa-1,3,5-trien-3-yl]cyclobutan-1-amine
CID 168970776
ethane;(3S)-3-methylpyrrolidine-3-carbonitrile
CID 172607347
4-(2-methylidenebutyl)piperidine-4-carbonitrile
CID 130516853
3,3-difluoropyrrolidine;(3Z,5Z)-4-methylhepta-1,3,5-triene
CID 156749647
ethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride
CID 154814329
methanamine;4-[(3E,5Z)-7-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]piperidin-4-ol
CID 142099574
4-methyl-4-[(3Z,5Z)-3-methylocta-1,3,5,7-tetraen-4-yl]piperidine
CID 138613893

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile?
The IUPAC name of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile (CID 143493874) is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile.
What is the SMILES notation for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile?
The canonical SMILES for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile is C=C/C=C(\C=C)C1(C#N)CCNCC1.CC.
What is the InChIKey of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile?
The InChIKey is ZYNBLPSHPMLOFQ-HMXKFKBXSA-N. The full InChI is InChI=1S/C12H16N2.C2H6/c1-3-5-11(4-2)12(10-13)6-8-14-9-7-12;1-2/h3-5,14H,1-2,6-9H2;1-2H3/b11-5+;.
What are the key properties of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile?
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile has a molecular weight of 218.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 143493874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).