1-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine

C12H19ClN2 — CID 142128728

IUPAC1-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine
SMILESC=C/C(Cl)=C\C(=C/C)N1CCN(C)CC1
InChIInChI=1S/C12H19ClN2/c1-4-11(13)10-12(5-2)15-8-6-14(3)7-9-15/h4-5,10H,1,6-9H2,2-3H3/b11-10+,12-5+
InChIKeyKKQUZROJLAEKGR-BVCYIJEXSA-N
MW226.75 g/mol
LogP2.45
Rot. Bonds3

About 1-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine

1-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine (PubChem CID 142128728) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine
PubChem CID142128728
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name1-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine
SMILESC=C/C(Cl)=C\C(=C/C)N1CCN(C)CC1
InChIInChI=1S/C12H19ClN2/c1-4-11(13)10-12(5-2)15-8-6-14(3)7-9-15/h4-5,10H,1,6-9H2,2-3H3/b11-10+,12-5+
InChIKeyKKQUZROJLAEKGR-BVCYIJEXSA-N
XLogP2.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
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1-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methylpiperazine
CID 143054402
1-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-4-methylpiperazine
CID 174194314
1-methyl-6-(1-methyl-2H-pyridin-6-yl)-2H-pyridine
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8-(4-methylpiperazin-1-yl)-4H-quinolizine
CID 54192911
1-methyl-4-(5-methylidene-1-propan-2-yl-2H-pyrrol-3-yl)piperazine
CID 58337005
Carbanide;1-methyl-4-phenylpiperazine;yttrium
CID 58870665
(1Z,3E)-3-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-1-amine
CID 88914774
(3E,5E)-6-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-3-amine
CID 89062309
(2E,4Z)-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine
CID 89062410
1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methylpiperazine
CID 89117773
1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine
CID 89117777

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine?
The IUPAC name of 1-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine (CID 142128728) is 1-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine?
The canonical SMILES for 1-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine is C=C/C(Cl)=C\C(=C/C)N1CCN(C)CC1.
What is the InChIKey of 1-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine?
The InChIKey is KKQUZROJLAEKGR-BVCYIJEXSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-4-11(13)10-12(5-2)15-8-6-14(3)7-9-15/h4-5,10H,1,6-9H2,2-3H3/b11-10+,12-5+.
What are the key properties of 1-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine?
1-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine has a molecular weight of 226.75 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine is sourced from PubChem (CID 142128728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).