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

C16H31ClN2O — CID 119580837

IUPAC1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
SMILESCC1CC(CC(=O)N2CCNC(C)C2)CC(C)(C)C1.Cl
InChIInChI=1S/C16H30N2O.ClH/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;1H
InChIKeySMVFBAFPPPKMBP-UHFFFAOYSA-N
MW302.89 g/mol
LogP3.08
Rot. Bonds2

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

1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride (PubChem CID 119580837) has the molecular formula C16H31ClN2O and a molecular weight of 302.89 g/mol. Its IUPAC name is 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
PubChem CID119580837
Molecular FormulaC16H31ClN2O
Molecular Weight302.89 g/mol
Exact Mass302.21
IUPAC Name1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
SMILESCC1CC(CC(=O)N2CCNC(C)C2)CC(C)(C)C1.Cl
InChIInChI=1S/C16H30N2O.ClH/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;1H
InChIKeySMVFBAFPPPKMBP-UHFFFAOYSA-N
XLogP3.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.89
LogP ≤ 53.08
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
CID 119580838
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
3-amino-1-[(3R)-3-methylpiperazin-1-yl]propan-1-one;hydrochloride
CID 130616004
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride?
The IUPAC name of 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride (CID 119580837) is 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride?
The canonical SMILES for 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride is CC1CC(CC(=O)N2CCNC(C)C2)CC(C)(C)C1.Cl.
What is the InChIKey of 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride?
The InChIKey is SMVFBAFPPPKMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O.ClH/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;1H.
What are the key properties of 1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride?
1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride has a molecular weight of 302.89 g/mol, XLogP of 3.08, 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;hydrochloride is sourced from PubChem (CID 119580837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).