5,5-dimethyl-3-[(4-methylpiperazin-1-yl)amino]cyclohex-2-en-1-one

C13H23N3O — CID 567257

IUPAC5,5-dimethyl-3-[(4-methylpiperazin-1-yl)amino]cyclohex-2-en-1-one
SMILESCN1CCN(NC2=CC(=O)CC(C)(C)C2)CC1
InChIInChI=1S/C13H23N3O/c1-13(2)9-11(8-12(17)10-13)14-16-6-4-15(3)5-7-16/h8,14H,4-7,9-10H2,1-3H3
InChIKeyXPKINDTVJWNSLB-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.01
Rot. Bonds2

About 5,5-dimethyl-3-[(4-methylpiperazin-1-yl)amino]cyclohex-2-en-1-one

5,5-dimethyl-3-[(4-methylpiperazin-1-yl)amino]cyclohex-2-en-1-one (PubChem CID 567257) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 5,5-dimethyl-3-[(4-methylpiperazin-1-yl)amino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[(4-methylpiperazin-1-yl)amino]cyclohex-2-en-1-one
PubChem CID567257
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name5,5-dimethyl-3-[(4-methylpiperazin-1-yl)amino]cyclohex-2-en-1-one
SMILESCN1CCN(NC2=CC(=O)CC(C)(C)C2)CC1
InChIInChI=1S/C13H23N3O/c1-13(2)9-11(8-12(17)10-13)14-16-6-4-15(3)5-7-16/h8,14H,4-7,9-10H2,1-3H3
InChIKeyXPKINDTVJWNSLB-UHFFFAOYSA-N
XLogP1.01
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-Dimethyl-3-(2-piperazin-1-yl-ethylamino)-cyclohex-2-enone
CID 777230
5,5-Dimethyl-3-piperazin-1-yl-cyclohex-2-enone
CID 648131
5,5-Dimethyl-3-(morpholin-4-ylamino)-cyclohex-2-enone
CID 768135
3-(Piperidin-1-ylamino)cyclohex-2-en-1-one
CID 155560380
5,5-Dimethyl-3-(2,2-dimethylhydrazino)-2-cyclohexen-1-one
CID 4043158
2-Cyclohexen-1-one, 5,5-dimethyl-3-(4-methyl-1-piperazinyl)-
CID 3658300
5-Methyl-3-piperazin-1-ylcyclohex-2-en-1-one
CID 13520893
5,5-Dimethyl-3-[(piperidin-1-yl)amino]cyclohex-2-en-1-one
CID 13946507
5,5-Dimethyl-3-(2-piperidin-1-ylethylamino)cyclohex-2-en-1-one
CID 53466886
4,4-Dimethyl-6-methylidene-3-piperazin-1-ylcyclohex-2-en-1-one
CID 57076568
4,4-Dimethyl-3-piperazin-1-ylcyclohex-2-en-1-one
CID 57264673
5,5-Dimethyl-3-[methyl(piperidin-1-yl)amino]cyclohex-2-en-1-one
CID 67588638

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[(4-methylpiperazin-1-yl)amino]cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-[(4-methylpiperazin-1-yl)amino]cyclohex-2-en-1-one (CID 567257) is 5,5-dimethyl-3-[(4-methylpiperazin-1-yl)amino]cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-[(4-methylpiperazin-1-yl)amino]cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-[(4-methylpiperazin-1-yl)amino]cyclohex-2-en-1-one is CN1CCN(NC2=CC(=O)CC(C)(C)C2)CC1.
What is the InChIKey of 5,5-dimethyl-3-[(4-methylpiperazin-1-yl)amino]cyclohex-2-en-1-one?
The InChIKey is XPKINDTVJWNSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-13(2)9-11(8-12(17)10-13)14-16-6-4-15(3)5-7-16/h8,14H,4-7,9-10H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-[(4-methylpiperazin-1-yl)amino]cyclohex-2-en-1-one?
5,5-dimethyl-3-[(4-methylpiperazin-1-yl)amino]cyclohex-2-en-1-one has a molecular weight of 237.35 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[(4-methylpiperazin-1-yl)amino]cyclohex-2-en-1-one is sourced from PubChem (CID 567257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).