1-[4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]phenyl]ethanone

C19H26N2O — CID 7440820

IUPAC1-[4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C[C@@H]3CC=CCC3)CC2)cc1
InChIInChI=1S/C19H26N2O/c1-16(22)18-7-9-19(10-8-18)21-13-11-20(12-14-21)15-17-5-3-2-4-6-17/h2-3,7-10,17H,4-6,11-15H2,1H3/t17-/m1/s1
InChIKeyIRUMCGPDHMOZEG-QGZVFWFLSA-N
MW298.43 g/mol
LogP3.37
Rot. Bonds4

About 1-[4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 7440820) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
PubChem CID7440820
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name1-[4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C[C@@H]3CC=CCC3)CC2)cc1
InChIInChI=1S/C19H26N2O/c1-16(22)18-7-9-19(10-8-18)21-13-11-20(12-14-21)15-17-5-3-2-4-6-17/h2-3,7-10,17H,4-6,11-15H2,1H3/t17-/m1/s1
InChIKeyIRUMCGPDHMOZEG-QGZVFWFLSA-N
XLogP3.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 1122466
1-[4-[4-(3-methylbut-2-enyl)piperazin-1-yl]phenyl]ethanone
CID 39975587
1-(2-adamantyl)-4-(3-chlorophenyl)piperazine;1-(2-adamantyl)-4-(2,5-dimethylphenyl)piperazine;1-[4-[4-(2-adamantyl)piperazin-1-yl]phenyl]ethanone;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)piperazine;1-(3-chlorophenyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine
CID 158046594
1-[4-[4-[(Z)-2-methylbut-2-enyl]piperazin-1-yl]phenyl]ethanone
CID 783727
(4R)-4-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 125162852
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 40533110
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanone
CID 10149338
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
(1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98299268
1-[4-(4-benzylpiperidin-1-yl)phenyl]ethanone
CID 39402702
1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
CID 17366153
1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone
CID 104612490

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]phenyl]ethanone (CID 7440820) is 1-[4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C[C@@H]3CC=CCC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is IRUMCGPDHMOZEG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H26N2O/c1-16(22)18-7-9-19(10-8-18)21-13-11-20(12-14-21)15-17-5-3-2-4-6-17/h2-3,7-10,17H,4-6,11-15H2,1H3/t17-/m1/s1.
What are the key properties of 1-[4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 298.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 7440820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).