1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone

C15H23NO — CID 142949817

IUPAC1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone
SMILESC=C/C=C\C(=C/C)C1(C(C)=O)CCN(C)CC1
InChIInChI=1S/C15H23NO/c1-5-7-8-14(6-2)15(13(3)17)9-11-16(4)12-10-15/h5-8H,1,9-12H2,2-4H3/b8-7-,14-6+
InChIKeyVRRKYNMATOHVJE-FBOINPIASA-N
MW233.35 g/mol
LogP2.98
Rot. Bonds4

About 1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone

1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone (PubChem CID 142949817) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone
PubChem CID142949817
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone
SMILESC=C/C=C\C(=C/C)C1(C(C)=O)CCN(C)CC1
InChIInChI=1S/C15H23NO/c1-5-7-8-14(6-2)15(13(3)17)9-11-16(4)12-10-15/h5-8H,1,9-12H2,2-4H3/b8-7-,14-6+
InChIKeyVRRKYNMATOHVJE-FBOINPIASA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 52.98
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-[1-methyl-4-(methylamino)piperidin-4-yl]ethanone
CID 121279965
1-[3-ethyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azepan-1-yl]ethanone
CID 137459177
1-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienyl]piperazine
CID 143176220
1-[4-(aminomethyl)-1-methylpiperidin-4-yl]ethanone
CID 178047336
1-methyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidin-4-ol
CID 155472398
ethane;6-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-1-oxa-6-azaspiro[2.5]octane
CID 142188864
diethyl 1-methylpiperidine-4,4-dicarboxylate
CID 121001338
4-ethenyl-4-fluoro-1-methylpiperidine
CID 154558777
1-[4-(2,4-dimethylphenyl)-1-methylpiperidin-4-yl]ethanone
CID 82294883
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile
CID 143443979
2-[1-methyl-4-(methylamino)piperidin-4-yl]acetic acid
CID 65236604
(2Z,3Z)-2-(1-methoxyethylidene)-N-methylhexa-3,5-dienamide
CID 144546397

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone?
The IUPAC name of 1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone (CID 142949817) is 1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone.
What is the SMILES notation for 1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone?
The canonical SMILES for 1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone is C=C/C=C\C(=C/C)C1(C(C)=O)CCN(C)CC1.
What is the InChIKey of 1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone?
The InChIKey is VRRKYNMATOHVJE-FBOINPIASA-N. The full InChI is InChI=1S/C15H23NO/c1-5-7-8-14(6-2)15(13(3)17)9-11-16(4)12-10-15/h5-8H,1,9-12H2,2-4H3/b8-7-,14-6+.
What are the key properties of 1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone?
1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone has a molecular weight of 233.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone is sourced from PubChem (CID 142949817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).