1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride

C18H33ClN2O — CID 119639407

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
SMILESCC1CC(CC(=O)N2CCC3CCC(C2)N3)CC(C)(C)C1.Cl
InChIInChI=1S/C18H32N2O.ClH/c1-13-8-14(11-18(2,3)10-13)9-17(21)20-7-6-15-4-5-16(12-20)19-15;/h13-16,19H,4-12H2,1-3H3;1H
InChIKeyUVJYGGYONZLRIN-UHFFFAOYSA-N
MW328.93 g/mol
LogP3.61
Rot. Bonds2

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride (PubChem CID 119639407) has the molecular formula C18H33ClN2O and a molecular weight of 328.93 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
PubChem CID119639407
Molecular FormulaC18H33ClN2O
Molecular Weight328.93 g/mol
Exact Mass328.23
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
SMILESCC1CC(CC(=O)N2CCC3CCC(C2)N3)CC(C)(C)C1.Cl
InChIInChI=1S/C18H32N2O.ClH/c1-13-8-14(11-18(2,3)10-13)9-17(21)20-7-6-15-4-5-16(12-20)19-15;/h13-16,19H,4-12H2,1-3H3;1H
InChIKeyUVJYGGYONZLRIN-UHFFFAOYSA-N
XLogP3.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.93
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride with MolForge

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Related Compounds

1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
CID 119580837
1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone
CID 119580838
1-[3-(methylamino)piperidin-1-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
CID 119493806
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
CID 120817383
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-ethoxycyclobutyl)ethanone
CID 103165089
1-[4-(ethoxymethyl)piperidin-1-yl]-2-[(1R,5S)-3,3,5-trimethylcyclohexyl]ethanone
CID 97316657
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 79607325
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methylcyclopropyl)methanone;hydrochloride
CID 119635654
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-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
CID 119637247
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one
CID 81483633
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 79614821

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride (CID 119639407) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride is CC1CC(CC(=O)N2CCC3CCC(C2)N3)CC(C)(C)C1.Cl.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride?
The InChIKey is UVJYGGYONZLRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O.ClH/c1-13-8-14(11-18(2,3)10-13)9-17(21)20-7-6-15-4-5-16(12-20)19-15;/h13-16,19H,4-12H2,1-3H3;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride has a molecular weight of 328.93 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride is sourced from PubChem (CID 119639407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).