5,5-dimethyl-3-(2-piperazin-1-ylethylamino)cyclohex-2-en-1-one

C14H25N3O — CID 777230

IUPAC5,5-dimethyl-3-(2-piperazin-1-ylethylamino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCCN2CCNCC2)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
InChIKeyKUNVLFRFOSOFDZ-UHFFFAOYSA-N
MW251.37 g/mol
LogP0.75
Rot. Bonds4

About 5,5-dimethyl-3-(2-piperazin-1-ylethylamino)cyclohex-2-en-1-one

5,5-dimethyl-3-(2-piperazin-1-ylethylamino)cyclohex-2-en-1-one (PubChem CID 777230) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 5,5-dimethyl-3-(2-piperazin-1-ylethylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(2-piperazin-1-ylethylamino)cyclohex-2-en-1-one
PubChem CID777230
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name5,5-dimethyl-3-(2-piperazin-1-ylethylamino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCCN2CCNCC2)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
InChIKeyKUNVLFRFOSOFDZ-UHFFFAOYSA-N
XLogP0.75
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(2-piperazin-1-ylethylamino)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(2-piperazin-1-ylethylamino)cyclohex-2-en-1-one (CID 777230) is 5,5-dimethyl-3-(2-piperazin-1-ylethylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(2-piperazin-1-ylethylamino)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(2-piperazin-1-ylethylamino)cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NCCN2CCNCC2)C1.
What is the InChIKey of 5,5-dimethyl-3-(2-piperazin-1-ylethylamino)cyclohex-2-en-1-one?
The InChIKey is KUNVLFRFOSOFDZ-UHFFFAOYSA-N. 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.
What are the key properties of 5,5-dimethyl-3-(2-piperazin-1-ylethylamino)cyclohex-2-en-1-one?
5,5-dimethyl-3-(2-piperazin-1-ylethylamino)cyclohex-2-en-1-one has a molecular weight of 251.37 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(2-piperazin-1-ylethylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 777230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).