(4E)-8-(4-methylpiperazin-1-yl)-4-prop-2-enylideneoct-1-en-3-one

C16H26N2O — CID 88915065

IUPAC(4E)-8-(4-methylpiperazin-1-yl)-4-prop-2-enylideneoct-1-en-3-one
SMILESC=C/C=C(\CCCCN1CCN(C)CC1)C(=O)C=C
InChIInChI=1S/C16H26N2O/c1-4-8-15(16(19)5-2)9-6-7-10-18-13-11-17(3)12-14-18/h4-5,8H,1-2,6-7,9-14H2,3H3/b15-8+
InChIKeyZHYQITMDHYEXCU-OVCLIPMQSA-N
MW262.40 g/mol
LogP2.27
Rot. Bonds8

About (4E)-8-(4-methylpiperazin-1-yl)-4-prop-2-enylideneoct-1-en-3-one

(4E)-8-(4-methylpiperazin-1-yl)-4-prop-2-enylideneoct-1-en-3-one (PubChem CID 88915065) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is (4E)-8-(4-methylpiperazin-1-yl)-4-prop-2-enylideneoct-1-en-3-one.

Molecular Properties

Compound Name(4E)-8-(4-methylpiperazin-1-yl)-4-prop-2-enylideneoct-1-en-3-one
PubChem CID88915065
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name(4E)-8-(4-methylpiperazin-1-yl)-4-prop-2-enylideneoct-1-en-3-one
SMILESC=C/C=C(\CCCCN1CCN(C)CC1)C(=O)C=C
InChIInChI=1S/C16H26N2O/c1-4-8-15(16(19)5-2)9-6-7-10-18-13-11-17(3)12-14-18/h4-5,8H,1-2,6-7,9-14H2,3H3/b15-8+
InChIKeyZHYQITMDHYEXCU-OVCLIPMQSA-N
XLogP2.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-methoxy-9-(4-methylpiperazin-1-yl)non-1-en-3-imine
CID 156720019
1-(4-methylpiperazin-1-yl)but-3-en-2-one
CID 162736650
1-(2-ethenylpenta-2,4-dienyl)-4-methylpiperazine
CID 123499743
7-(4-methylpiperazin-1-yl)heptanoyl chloride;hydrochloride
CID 87608449
N-methylidene-4-(4-methylpiperazin-1-yl)butanamide
CID 138481646
1-[(4Z)-4-ethenylhepta-4,6-dienyl]-4-(2-ethoxyethyl)piperazine
CID 177020946
ethane;5-(4-methylpiperazin-1-yl)-N-propylpentanamide
CID 176967624
6-(aziridin-1-yl)hexanoic acid
CID 141385441
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
7-(4-methylpiperazin-1-yl)heptane-1-thiol
CID 144712055
10-(4-methylpiperazin-1-yl)decan-1-ol;12-(4-methylpiperazin-1-yl)dodecan-1-ol
CID 22218533
6-(4-methylpiperazin-1-yl)hexanal
CID 19781527

Frequently Asked Questions

What is the IUPAC name of (4E)-8-(4-methylpiperazin-1-yl)-4-prop-2-enylideneoct-1-en-3-one?
The IUPAC name of (4E)-8-(4-methylpiperazin-1-yl)-4-prop-2-enylideneoct-1-en-3-one (CID 88915065) is (4E)-8-(4-methylpiperazin-1-yl)-4-prop-2-enylideneoct-1-en-3-one.
What is the SMILES notation for (4E)-8-(4-methylpiperazin-1-yl)-4-prop-2-enylideneoct-1-en-3-one?
The canonical SMILES for (4E)-8-(4-methylpiperazin-1-yl)-4-prop-2-enylideneoct-1-en-3-one is C=C/C=C(\CCCCN1CCN(C)CC1)C(=O)C=C.
What is the InChIKey of (4E)-8-(4-methylpiperazin-1-yl)-4-prop-2-enylideneoct-1-en-3-one?
The InChIKey is ZHYQITMDHYEXCU-OVCLIPMQSA-N. The full InChI is InChI=1S/C16H26N2O/c1-4-8-15(16(19)5-2)9-6-7-10-18-13-11-17(3)12-14-18/h4-5,8H,1-2,6-7,9-14H2,3H3/b15-8+.
What are the key properties of (4E)-8-(4-methylpiperazin-1-yl)-4-prop-2-enylideneoct-1-en-3-one?
(4E)-8-(4-methylpiperazin-1-yl)-4-prop-2-enylideneoct-1-en-3-one has a molecular weight of 262.40 g/mol, XLogP of 2.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-8-(4-methylpiperazin-1-yl)-4-prop-2-enylideneoct-1-en-3-one is sourced from PubChem (CID 88915065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).