1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine

C13H21N3 — CID 142132351

IUPAC1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine
SMILES[H]/N=C(\C)N1CCN(/C(C=C)=C/C=C\C)CC1
InChIInChI=1S/C13H21N3/c1-4-6-7-13(5-2)16-10-8-15(9-11-16)12(3)14/h4-7,14H,2,8-11H2,1,3H3/b6-4-,13-7+,14-12+
InChIKeyGKJNYMHDFKFHRI-XVGOZUCOSA-N
MW219.33 g/mol
LogP2.25
Rot. Bonds3

About 1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine

1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine (PubChem CID 142132351) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine.

Molecular Properties

Compound Name1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine
PubChem CID142132351
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine
SMILES[H]/N=C(\C)N1CCN(/C(C=C)=C/C=C\C)CC1
InChIInChI=1S/C13H21N3/c1-4-6-7-13(5-2)16-10-8-15(9-11-16)12(3)14/h4-7,14H,2,8-11H2,1,3H3/b6-4-,13-7+,14-12+
InChIKeyGKJNYMHDFKFHRI-XVGOZUCOSA-N
XLogP2.25
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-4-imino-4-(4-methylpiperazin-1-yl)but-2-en-2-amine
CID 68400036
5-Piperazin-1-yl-1-prop-1-en-2-ylpyridin-2-imine
CID 123260475
1-Prop-1-en-2-ylpyridin-2-imine
CID 123881417
1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyridin-2-imine
CID 130307955
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-2-imine
CID 130307956
(1E)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-imino-1-(1H-pyridin-2-ylidene)ethanamine
CID 137215408
(2E)-2-[1-amino-2-imino-2-(4-methylpiperazin-1-yl)ethylidene]-N,N-dimethyl-1H-pyridin-3-amine
CID 137215416
ethane;1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine
CID 142132350
1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine
CID 143517293
Ethane;1-propan-2-ylpyridin-2-imine
CID 167690245
3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide
CID 173492987
1-Butyl-2-iminopyridin-3-amine
CID 46839020

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine?
The IUPAC name of 1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine (CID 142132351) is 1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine.
What is the SMILES notation for 1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine?
The canonical SMILES for 1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine is [H]/N=C(\C)N1CCN(/C(C=C)=C/C=C\C)CC1.
What is the InChIKey of 1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine?
The InChIKey is GKJNYMHDFKFHRI-XVGOZUCOSA-N. The full InChI is InChI=1S/C13H21N3/c1-4-6-7-13(5-2)16-10-8-15(9-11-16)12(3)14/h4-7,14H,2,8-11H2,1,3H3/b6-4-,13-7+,14-12+.
What are the key properties of 1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine?
1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine has a molecular weight of 219.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine is sourced from PubChem (CID 142132351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).