3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

C21H37N3O — CID 45236580

IUPAC3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCC2CCN(CC3CC=CCC3)CC2)CC1
InChIInChI=1S/C21H37N3O/c1-2-22-14-16-24(17-15-22)21(25)9-8-19-10-12-23(13-11-19)18-20-6-4-3-5-7-20/h3-4,19-20H,2,5-18H2,1H3
InChIKeyIPQXSGNIYZQTIM-UHFFFAOYSA-N
MW347.55 g/mol
LogP3.00
Rot. Bonds6

About 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 45236580) has the molecular formula C21H37N3O and a molecular weight of 347.55 g/mol. Its IUPAC name is 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID45236580
Molecular FormulaC21H37N3O
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC Name3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCC2CCN(CC3CC=CCC3)CC2)CC1
InChIInChI=1S/C21H37N3O/c1-2-22-14-16-24(17-15-22)21(25)9-8-19-10-12-23(13-11-19)18-20-6-4-3-5-7-20/h3-4,19-20H,2,5-18H2,1H3
InChIKeyIPQXSGNIYZQTIM-UHFFFAOYSA-N
XLogP3.00
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

[4-(Cyclohex-3-enecarbonyl)-piperazin-1-yl]-cyclohex-3-enyl-methanone
CID 3133172
1-(3-Cyclohexen-1-ylcarbonyl)piperidine
CID 162129
1-Cyclohex-3-enylmethyl-piperidine-4-carboxylic acid diethylamide
CID 645987
1-[4-(Cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 3145138
Piperidine, 1-((6-methyl-3-cyclohexen-1-yl)carbonyl)-
CID 3055356
[1-(Cyclohex-3-en-1-ylmethyl)piperidin-4-yl](3-methylpiperidin-1-yl)methanone
CID 655246
1-[4-(Cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 3150593
Cambridge id 6578844
CID 2903559
Ethyl 4-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]carbonyl}piperazine-1-carboxylate
CID 2903596
Cambridge id 6578492
CID 3655508
2-Allyl-9-(3-cyclohexen-1-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72847112
2-[(1R)-cyclopent-2-en-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 39969447

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 45236580) is 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)CCC2CCN(CC3CC=CCC3)CC2)CC1.
What is the InChIKey of 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is IPQXSGNIYZQTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O/c1-2-22-14-16-24(17-15-22)21(25)9-8-19-10-12-23(13-11-19)18-20-6-4-3-5-7-20/h3-4,19-20H,2,5-18H2,1H3.
What are the key properties of 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 347.55 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 45236580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).