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

C12H19ClN2 — CID 142128660

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

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

1-[(2E,4E)-4-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine (PubChem CID 142128660) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-[(2E,4E)-4-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(2E,4E)-4-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine
PubChem CID142128660
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name1-[(2E,4E)-4-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine
SMILESC=C/C=C(Cl)\C(=C/C)N1CCN(C)CC1
InChIInChI=1S/C12H19ClN2/c1-4-6-11(13)12(5-2)15-9-7-14(3)8-10-15/h4-6H,1,7-10H2,2-3H3/b11-6+,12-5+
InChIKeyZVUASGNELJCPBP-HFQMJBPSSA-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

1-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methylpiperazine
CID 143054402
Carbanide;1-methyl-4-phenylpiperazine;yttrium
CID 58870665
(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
N'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine
CID 89117794
1-ethyl-4-[(2E)-penta-2,4-dien-2-yl]piperazine
CID 90435666
1-Hepta-1,3,5-trien-2-yl-4-methylpiperazine
CID 91275510
4-(4-Methylpiperazin-1-yl)penta-2,4-dienimidoyl chloride
CID 91332538
1-Ethyl-4-hexa-2,4-dien-2-ylpiperazine
CID 123379797
1-Hexa-2,4-dien-3-yl-4-methylpiperazine
CID 123419528
1-Ethyl-4-penta-2,4-dien-2-ylpiperazine
CID 123506496

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-4-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine?
The IUPAC name of 1-[(2E,4E)-4-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine (CID 142128660) is 1-[(2E,4E)-4-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[(2E,4E)-4-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine?
The canonical SMILES for 1-[(2E,4E)-4-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine is C=C/C=C(Cl)\C(=C/C)N1CCN(C)CC1.
What is the InChIKey of 1-[(2E,4E)-4-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine?
The InChIKey is ZVUASGNELJCPBP-HFQMJBPSSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-4-6-11(13)12(5-2)15-9-7-14(3)8-10-15/h4-6H,1,7-10H2,2-3H3/b11-6+,12-5+.
What are the key properties of 1-[(2E,4E)-4-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine?
1-[(2E,4E)-4-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)-4-chlorohepta-2,4,6-trien-3-yl]-4-methylpiperazine is sourced from PubChem (CID 142128660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).