1-[4-[(4Z)-1-(methylideneamino)hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone

C13H21N3O — CID 145241366

IUPAC1-[4-[(4Z)-1-(methylideneamino)hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone
SMILESC=NCC=C(/C=C\C)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H21N3O/c1-4-5-13(6-7-14-3)16-10-8-15(9-11-16)12(2)17/h4-6H,3,7-11H2,1-2H3/b5-4-,13-6?
InChIKeyISEIMHDENDDNLL-YNKGCHTASA-N
MW235.33 g/mol
LogP1.31
Rot. Bonds4

About 1-[4-[(4Z)-1-(methylideneamino)hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone

1-[4-[(4Z)-1-(methylideneamino)hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone (PubChem CID 145241366) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[4-[(4Z)-1-(methylideneamino)hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4Z)-1-(methylideneamino)hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone
PubChem CID145241366
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-[4-[(4Z)-1-(methylideneamino)hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone
SMILESC=NCC=C(/C=C\C)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H21N3O/c1-4-5-13(6-7-14-3)16-10-8-15(9-11-16)12(2)17/h4-6H,3,7-11H2,1-2H3/b5-4-,13-6?
InChIKeyISEIMHDENDDNLL-YNKGCHTASA-N
XLogP1.31
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5-Fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone
CID 123929687
1-[4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]piperazin-1-yl]propan-1-one
CID 143834913
1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone
CID 155749593
1-[(2Z)-2-ethylidene-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 89357858
1-(4-Hexa-2,4-dien-3-ylpiperazin-1-yl)ethanone
CID 123429031
1-(4-But-2-en-2-ylpiperazin-1-yl)ethanone
CID 123531751
1-(4-Hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone
CID 123869836
(5E,6E)-1-methyl-5,6-bis(prop-2-enylidene)pyrazin-2-one
CID 126704692
1-[4-[(2Z,4Z,6E)-octa-2,4,6-trien-3-yl]piperazin-1-yl]ethanone
CID 134277667
N-(1,6-dimethyl-2H-pyridin-3-yl)-N-propylacetamide
CID 134406574
1-[4-[(2E,4Z)-5-amino-5-(methylideneamino)penta-2,4-dien-2-yl]piperazin-1-yl]ethanone
CID 138525877
1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139520063

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4Z)-1-(methylideneamino)hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(4Z)-1-(methylideneamino)hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone (CID 145241366) is 1-[4-[(4Z)-1-(methylideneamino)hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(4Z)-1-(methylideneamino)hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(4Z)-1-(methylideneamino)hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone is C=NCC=C(/C=C\C)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[(4Z)-1-(methylideneamino)hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone?
The InChIKey is ISEIMHDENDDNLL-YNKGCHTASA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-5-13(6-7-14-3)16-10-8-15(9-11-16)12(2)17/h4-6H,3,7-11H2,1-2H3/b5-4-,13-6?.
What are the key properties of 1-[4-[(4Z)-1-(methylideneamino)hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone?
1-[4-[(4Z)-1-(methylideneamino)hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone has a molecular weight of 235.33 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4Z)-1-(methylideneamino)hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 145241366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).