1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine

C14H23N3 — CID 143517293

IUPAC1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine
SMILES[H]/N=C(\CCC)N1CCN(/C(C=C)=C/C=C)CC1
InChIInChI=1S/C14H23N3/c1-4-7-13(6-3)16-9-11-17(12-10-16)14(15)8-5-2/h4,6-7,15H,1,3,5,8-12H2,2H3/b13-7+,15-14+
InChIKeyQLFGDGYLQPWKAF-MUEBLTTRSA-N
MW233.36 g/mol
LogP2.64
Rot. Bonds5

About 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine

1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine (PubChem CID 143517293) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine.

Molecular Properties

Compound Name1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine
PubChem CID143517293
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine
SMILES[H]/N=C(\CCC)N1CCN(/C(C=C)=C/C=C)CC1
InChIInChI=1S/C14H23N3/c1-4-7-13(6-3)16-9-11-17(12-10-16)14(15)8-5-2/h4,6-7,15H,1,3,5,8-12H2,2H3/b13-7+,15-14+
InChIKeyQLFGDGYLQPWKAF-MUEBLTTRSA-N
XLogP2.64
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.64
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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Launch Full Analysis

Related Compounds

ethane;1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine
CID 142132350
1-(2-Methylidenepiperazin-1-yl)butan-1-imine
CID 176715674
1-Butyl-2-iminopyridin-3-amine
CID 46839020
1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanimine
CID 142132351
(Z)-N-[(2E)-1-aminopenta-2,4-dien-2-yl]-N-methylbut-2-enimidamide
CID 144662023

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine?
The IUPAC name of 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine (CID 143517293) is 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine.
What is the SMILES notation for 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine?
The canonical SMILES for 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine is [H]/N=C(\CCC)N1CCN(/C(C=C)=C/C=C)CC1.
What is the InChIKey of 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine?
The InChIKey is QLFGDGYLQPWKAF-MUEBLTTRSA-N. The full InChI is InChI=1S/C14H23N3/c1-4-7-13(6-3)16-9-11-17(12-10-16)14(15)8-5-2/h4,6-7,15H,1,3,5,8-12H2,2H3/b13-7+,15-14+.
What are the key properties of 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine?
1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine has a molecular weight of 233.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine is sourced from PubChem (CID 143517293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).