(3E)-3-chlorohepta-1,3-diene;2-ethylpiperazine

C13H25ClN2 — CID 143004492

IUPAC(3E)-3-chlorohepta-1,3-diene;2-ethylpiperazine
SMILESC=C/C(Cl)=C\CCC.CCC1CNCCN1
InChIInChI=1S/C7H11Cl.C6H14N2/c1-3-5-6-7(8)4-2;1-2-6-5-7-3-4-8-6/h4,6H,2-3,5H2,1H3;6-8H,2-5H2,1H3/b7-6+;
InChIKeyVJUCLEIMEXJBFP-UHDJGPCESA-N
MW244.81 g/mol
LogP3.05
Rot. Bonds4

About (3E)-3-chlorohepta-1,3-diene;2-ethylpiperazine

(3E)-3-chlorohepta-1,3-diene;2-ethylpiperazine (PubChem CID 143004492) has the molecular formula C13H25ClN2 and a molecular weight of 244.81 g/mol. Its IUPAC name is (3E)-3-chlorohepta-1,3-diene;2-ethylpiperazine.

Molecular Properties

Compound Name(3E)-3-chlorohepta-1,3-diene;2-ethylpiperazine
PubChem CID143004492
Molecular FormulaC13H25ClN2
Molecular Weight244.81 g/mol
Exact Mass244.17
IUPAC Name(3E)-3-chlorohepta-1,3-diene;2-ethylpiperazine
SMILESC=C/C(Cl)=C\CCC.CCC1CNCCN1
InChIInChI=1S/C7H11Cl.C6H14N2/c1-3-5-6-7(8)4-2;1-2-6-5-7-3-4-8-6/h4,6H,2-3,5H2,1H3;6-8H,2-5H2,1H3/b7-6+;
InChIKeyVJUCLEIMEXJBFP-UHDJGPCESA-N
XLogP3.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.81
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-chlorohepta-1,3-diene
CID 88589148
tert-butyl formate;(2S)-2-ethylpiperazine
CID 174740431
(2R)-2-butylpiperazine
CID 11182666
(2S)-1-piperazin-2-ylpropan-2-ol
CID 69210307
2-octadecylpiperazine
CID 155671137
(2S)-1-piperazin-2-ylpropan-2-ol;dihydrochloride
CID 175885575
N-ethyl-N-(piperazin-2-ylmethyl)ethanamine
CID 53437694
1,3-dichlorohepta-1,3-diene
CID 154209919
2-(methylsulfanylmethyl)piperazine
CID 55253252
2-(2,2-difluoroethyl)piperazine
CID 91803153
piperazin-2-ylmethylsulfonyl formate
CID 174538290
2-(2-methoxypropyl)piperazine
CID 53405896

Frequently Asked Questions

What is the IUPAC name of (3E)-3-chlorohepta-1,3-diene;2-ethylpiperazine?
The IUPAC name of (3E)-3-chlorohepta-1,3-diene;2-ethylpiperazine (CID 143004492) is (3E)-3-chlorohepta-1,3-diene;2-ethylpiperazine.
What is the SMILES notation for (3E)-3-chlorohepta-1,3-diene;2-ethylpiperazine?
The canonical SMILES for (3E)-3-chlorohepta-1,3-diene;2-ethylpiperazine is C=C/C(Cl)=C\CCC.CCC1CNCCN1.
What is the InChIKey of (3E)-3-chlorohepta-1,3-diene;2-ethylpiperazine?
The InChIKey is VJUCLEIMEXJBFP-UHDJGPCESA-N. The full InChI is InChI=1S/C7H11Cl.C6H14N2/c1-3-5-6-7(8)4-2;1-2-6-5-7-3-4-8-6/h4,6H,2-3,5H2,1H3;6-8H,2-5H2,1H3/b7-6+;.
What are the key properties of (3E)-3-chlorohepta-1,3-diene;2-ethylpiperazine?
(3E)-3-chlorohepta-1,3-diene;2-ethylpiperazine has a molecular weight of 244.81 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-chlorohepta-1,3-diene;2-ethylpiperazine is sourced from PubChem (CID 143004492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).