1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone

C16H30N2O — CID 119580838

IUPAC1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone
SMILESCC1CC(CC(=O)N2CCNC(C)C2)CC(C)(C)C1
InChIInChI=1S/C16H30N2O/c1-12-7-14(10-16(3,4)9-12)8-15(19)18-6-5-17-13(2)11-18/h12-14,17H,5-11H2,1-4H3
InChIKeySQGCGUJEKRJFFF-UHFFFAOYSA-N
MW266.43 g/mol
LogP2.66
Rot. Bonds2

About 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone

1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone (PubChem CID 119580838) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone.

Molecular Properties

Compound Name1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone
PubChem CID119580838
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone
SMILESCC1CC(CC(=O)N2CCNC(C)C2)CC(C)(C)C1
InChIInChI=1S/C16H30N2O/c1-12-7-14(10-16(3,4)9-12)8-15(19)18-6-5-17-13(2)11-18/h12-14,17H,5-11H2,1-4H3
InChIKeySQGCGUJEKRJFFF-UHFFFAOYSA-N
XLogP2.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
CID 119580837
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
CID 119639407
1-[3-(methylamino)piperidin-1-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
CID 119493806
2-(3-ethoxycyclobutyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 103162209
1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone
CID 83145896
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
CID 120817383
1-[4-(ethoxymethyl)piperidin-1-yl]-2-[(1R,5S)-3,3,5-trimethylcyclohexyl]ethanone
CID 97316657
2-amino-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 130636624
1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one
CID 104976240
1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone
CID 99846130
1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 11355735
(2,2-dimethylcyclopropyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 102611992

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone?
The IUPAC name of 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone (CID 119580838) is 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone.
What is the SMILES notation for 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone?
The canonical SMILES for 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone is CC1CC(CC(=O)N2CCNC(C)C2)CC(C)(C)C1.
What is the InChIKey of 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone?
The InChIKey is SQGCGUJEKRJFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-12-7-14(10-16(3,4)9-12)8-15(19)18-6-5-17-13(2)11-18/h12-14,17H,5-11H2,1-4H3.
What are the key properties of 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone?
1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone has a molecular weight of 266.43 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone is sourced from PubChem (CID 119580838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).