5,5-dimethyl-3-(2-piperazine-1,4-diium-1-ylethylamino)cyclohex-2-en-1-one

C14H27N3O+2 — CID 5075621

IUPAC5,5-dimethyl-3-(2-piperazine-1,4-diium-1-ylethylamino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCC[NH+]2CC[NH2+]CC2)C1
InChIInChI=1S/C14H25N3O/c1-14(2)10-12(9-13(18)11-14)16-5-8-17-6-3-15-4-7-17/h9,15-16H,3-8,10-11H2,1-2H3/p+2
InChIKeyKUNVLFRFOSOFDZ-UHFFFAOYSA-P
MW253.39 g/mol
LogP-1.69
Rot. Bonds4

About 5,5-dimethyl-3-(2-piperazine-1,4-diium-1-ylethylamino)cyclohex-2-en-1-one

5,5-dimethyl-3-(2-piperazine-1,4-diium-1-ylethylamino)cyclohex-2-en-1-one (PubChem CID 5075621) has the molecular formula C14H27N3O+2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 5,5-dimethyl-3-(2-piperazine-1,4-diium-1-ylethylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(2-piperazine-1,4-diium-1-ylethylamino)cyclohex-2-en-1-one
PubChem CID5075621
Molecular FormulaC14H27N3O+2
Molecular Weight253.39 g/mol
Exact Mass253.21
IUPAC Name5,5-dimethyl-3-(2-piperazine-1,4-diium-1-ylethylamino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCC[NH+]2CC[NH2+]CC2)C1
InChIInChI=1S/C14H25N3O/c1-14(2)10-12(9-13(18)11-14)16-5-8-17-6-3-15-4-7-17/h9,15-16H,3-8,10-11H2,1-2H3/p+2
InChIKeyKUNVLFRFOSOFDZ-UHFFFAOYSA-P
XLogP-1.69
TPSA50.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-Dimethyl-3-(n-propylamino)cyclohex-2-en-1-one
CID 143371
5,5-Dimethyl-3-(piperidino)cyclohex-2-en-1-one
CID 139441
5,5-Dimethyl-3-(octylamino)cyclohex-2-en-1-one
CID 3448281
5,5-Dimethyl-3-(2-piperazin-1-yl-ethylamino)-cyclohex-2-enone
CID 777230
5,5-Dimethyl-3-((2,2,6,6-tetramethylpiperidin-4-yl)amino)cyclohex-2-enone
CID 777398
3-({8-[(5,5-Dimethyl-3-oxocyclohex-1-enyl)amino]octyl}amino)-5,5-dimethylcyclohex-2-en-1-one
CID 317103
5,5-Dimethyl-3-(methylamino)-2-cyclohexen-1-one
CID 136541
3-(Cycloheptylamino)-5,5-dimethylcyclohex-2-en-1-one
CID 2856644
4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazine-1-carbothioamide
CID 2954816
5,5-Dimethyl-3-piperazin-1-yl-cyclohex-2-enone
CID 648131
3-(Cyclohexylamino)-5,5-dimethylcyclohex-2-en-1-one
CID 137041
3-{[3-(Cyclohexylamino)propyl]amino}-5,5-dimethylcyclohex-2-en-1-one
CID 3127108

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(2-piperazine-1,4-diium-1-ylethylamino)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(2-piperazine-1,4-diium-1-ylethylamino)cyclohex-2-en-1-one (CID 5075621) is 5,5-dimethyl-3-(2-piperazine-1,4-diium-1-ylethylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(2-piperazine-1,4-diium-1-ylethylamino)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(2-piperazine-1,4-diium-1-ylethylamino)cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NCC[NH+]2CC[NH2+]CC2)C1.
What is the InChIKey of 5,5-dimethyl-3-(2-piperazine-1,4-diium-1-ylethylamino)cyclohex-2-en-1-one?
The InChIKey is KUNVLFRFOSOFDZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H25N3O/c1-14(2)10-12(9-13(18)11-14)16-5-8-17-6-3-15-4-7-17/h9,15-16H,3-8,10-11H2,1-2H3/p+2.
What are the key properties of 5,5-dimethyl-3-(2-piperazine-1,4-diium-1-ylethylamino)cyclohex-2-en-1-one?
5,5-dimethyl-3-(2-piperazine-1,4-diium-1-ylethylamino)cyclohex-2-en-1-one has a molecular weight of 253.39 g/mol, XLogP of -1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(2-piperazine-1,4-diium-1-ylethylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 5075621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).