(3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one

C14H22N2O — CID 143710844

IUPAC(3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one
SMILESC=C/C(=C\C=C\C(C)=O)CN1CCN(C)CC1
InChIInChI=1S/C14H22N2O/c1-4-14(7-5-6-13(2)17)12-16-10-8-15(3)9-11-16/h4-7H,1,8-12H2,2-3H3/b6-5+,14-7+
InChIKeyUOBZSAZPVCVEEZ-AVJLEEFCSA-N
MW234.34 g/mol
LogP1.49
Rot. Bonds5

About (3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one

(3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one (PubChem CID 143710844) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is (3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one
PubChem CID143710844
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name(3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one
SMILESC=C/C(=C\C=C\C(C)=O)CN1CCN(C)CC1
InChIInChI=1S/C14H22N2O/c1-4-14(7-5-6-13(2)17)12-16-10-8-15(3)9-11-16/h4-7H,1,8-12H2,2-3H3/b6-5+,14-7+
InChIKeyUOBZSAZPVCVEEZ-AVJLEEFCSA-N
XLogP1.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethenylpenta-2,4-dienyl)-4-methylpiperazine
CID 123499743
1-(2-ethenylbut-2-enyl)-4-methylpiperazine
CID 123509930
1-(4-methylpiperazin-1-yl)but-3-en-2-one
CID 162736650
ethane;1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]piperidine
CID 166529175
1-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienyl]piperazine
CID 143176220
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
(E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one
CID 162736798
2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
CID 59824351
1,2-bis(4-methylpiperazin-1-yl)ethanone
CID 160964399
1-(2-ethylidenepent-3-enyl)-4-methyl-1,4-diazepane
CID 123462135
4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one
CID 146389433
(4E)-8-(4-methylpiperazin-1-yl)-4-prop-2-enylideneoct-1-en-3-one
CID 88915065

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one?
The IUPAC name of (3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one (CID 143710844) is (3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one.
What is the SMILES notation for (3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one?
The canonical SMILES for (3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one is C=C/C(=C\C=C\C(C)=O)CN1CCN(C)CC1.
What is the InChIKey of (3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one?
The InChIKey is UOBZSAZPVCVEEZ-AVJLEEFCSA-N. The full InChI is InChI=1S/C14H22N2O/c1-4-14(7-5-6-13(2)17)12-16-10-8-15(3)9-11-16/h4-7H,1,8-12H2,2-3H3/b6-5+,14-7+.
What are the key properties of (3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one?
(3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one has a molecular weight of 234.34 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one is sourced from PubChem (CID 143710844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).