ethane;(2Z,4E)-N-methyl-2-(piperazin-1-ylmethyl)hexa-2,4-dien-1-imine

C14H27N3 — CID 145197989

IUPACethane;(2Z,4E)-N-methyl-2-(piperazin-1-ylmethyl)hexa-2,4-dien-1-imine
SMILESC/C=C/C=C(\C=N\C)CN1CCNCC1.CC
InChIInChI=1S/C12H21N3.C2H6/c1-3-4-5-12(10-13-2)11-15-8-6-14-7-9-15;1-2/h3-5,10,14H,6-9,11H2,1-2H3;1-2H3/b4-3+,12-5+,13-10+;
InChIKeyWUWJQACGUMJJHK-LCVSSWRCSA-N
MW237.39 g/mol
LogP2.12
Rot. Bonds4

About ethane;(2Z,4E)-N-methyl-2-(piperazin-1-ylmethyl)hexa-2,4-dien-1-imine

ethane;(2Z,4E)-N-methyl-2-(piperazin-1-ylmethyl)hexa-2,4-dien-1-imine (PubChem CID 145197989) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is ethane;(2Z,4E)-N-methyl-2-(piperazin-1-ylmethyl)hexa-2,4-dien-1-imine.

Molecular Properties

Compound Nameethane;(2Z,4E)-N-methyl-2-(piperazin-1-ylmethyl)hexa-2,4-dien-1-imine
PubChem CID145197989
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Nameethane;(2Z,4E)-N-methyl-2-(piperazin-1-ylmethyl)hexa-2,4-dien-1-imine
SMILESC/C=C/C=C(\C=N\C)CN1CCNCC1.CC
InChIInChI=1S/C12H21N3.C2H6/c1-3-4-5-12(10-13-2)11-15-8-6-14-7-9-15;1-2/h3-5,10,14H,6-9,11H2,1-2H3;1-2H3/b4-3+,12-5+,13-10+;
InChIKeyWUWJQACGUMJJHK-LCVSSWRCSA-N
XLogP2.12
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethane;(2Z,4E)-N-methyl-2-(piperazin-1-ylmethyl)hexa-2,4-dien-1-imine?
The IUPAC name of ethane;(2Z,4E)-N-methyl-2-(piperazin-1-ylmethyl)hexa-2,4-dien-1-imine (CID 145197989) is ethane;(2Z,4E)-N-methyl-2-(piperazin-1-ylmethyl)hexa-2,4-dien-1-imine.
What is the SMILES notation for ethane;(2Z,4E)-N-methyl-2-(piperazin-1-ylmethyl)hexa-2,4-dien-1-imine?
The canonical SMILES for ethane;(2Z,4E)-N-methyl-2-(piperazin-1-ylmethyl)hexa-2,4-dien-1-imine is C/C=C/C=C(\C=N\C)CN1CCNCC1.CC.
What is the InChIKey of ethane;(2Z,4E)-N-methyl-2-(piperazin-1-ylmethyl)hexa-2,4-dien-1-imine?
The InChIKey is WUWJQACGUMJJHK-LCVSSWRCSA-N. The full InChI is InChI=1S/C12H21N3.C2H6/c1-3-4-5-12(10-13-2)11-15-8-6-14-7-9-15;1-2/h3-5,10,14H,6-9,11H2,1-2H3;1-2H3/b4-3+,12-5+,13-10+;.
What are the key properties of ethane;(2Z,4E)-N-methyl-2-(piperazin-1-ylmethyl)hexa-2,4-dien-1-imine?
ethane;(2Z,4E)-N-methyl-2-(piperazin-1-ylmethyl)hexa-2,4-dien-1-imine has a molecular weight of 237.39 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z,4E)-N-methyl-2-(piperazin-1-ylmethyl)hexa-2,4-dien-1-imine is sourced from PubChem (CID 145197989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).