(2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine

C12H21N3 — CID 142949280

IUPAC(2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine
SMILES[H]/N=C/C=C(\C=C/CC)CN1CCNCC1
InChIInChI=1S/C12H21N3/c1-2-3-4-12(5-6-13)11-15-9-7-14-8-10-15/h3-6,13-14H,2,7-11H2,1H3/b4-3-,12-5+,13-6+
InChIKeyQKBZRHBWIFTRQV-ZDLUJJRLSA-N
MW207.32 g/mol
LogP1.43
Rot. Bonds5

About (2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine

(2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine (PubChem CID 142949280) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is (2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine
PubChem CID142949280
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name(2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine
SMILES[H]/N=C/C=C(\C=C/CC)CN1CCNCC1
InChIInChI=1S/C12H21N3/c1-2-3-4-12(5-6-13)11-15-9-7-14-8-10-15/h3-6,13-14H,2,7-11H2,1H3/b4-3-,12-5+,13-6+
InChIKeyQKBZRHBWIFTRQV-ZDLUJJRLSA-N
XLogP1.43
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine?
The IUPAC name of (2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine (CID 142949280) is (2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine.
What is the SMILES notation for (2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine?
The canonical SMILES for (2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine is [H]/N=C/C=C(\C=C/CC)CN1CCNCC1.
What is the InChIKey of (2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine?
The InChIKey is QKBZRHBWIFTRQV-ZDLUJJRLSA-N. The full InChI is InChI=1S/C12H21N3/c1-2-3-4-12(5-6-13)11-15-9-7-14-8-10-15/h3-6,13-14H,2,7-11H2,1H3/b4-3-,12-5+,13-6+.
What are the key properties of (2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine?
(2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine has a molecular weight of 207.32 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine is sourced from PubChem (CID 142949280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).