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

C17H25ClN2O2 — CID 119635472

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride
SMILESCCc1ccccc1OCC(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C17H24N2O2.ClH/c1-2-13-5-3-4-6-16(13)21-12-17(20)19-10-9-14-7-8-15(11-19)18-14;/h3-6,14-15,18H,2,7-12H2,1H3;1H
InChIKeyWAEDANISEBMRAI-UHFFFAOYSA-N
MW324.85 g/mol
LogP2.40
Rot. Bonds4

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

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride (PubChem CID 119635472) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride
PubChem CID119635472
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride
SMILESCCc1ccccc1OCC(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C17H24N2O2.ClH/c1-2-13-5-3-4-6-16(13)21-12-17(20)19-10-9-14-7-8-15(11-19)18-14;/h3-6,14-15,18H,2,7-12H2,1H3;1H
InChIKeyWAEDANISEBMRAI-UHFFFAOYSA-N
XLogP2.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-(2-ethylphenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124684295
2-(2-ethylphenoxy)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 124620495
2-(2-ethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 78760389
2-(2-ethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110023413
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 119635537
2-[2-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenoxy]acetamide;hydrochloride
CID 119639113
2-(2-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119638440
2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119634926
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-fluorophenyl)ethanone;hydrochloride
CID 84588705
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119636094
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride
CID 119634878
2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119637827

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride (CID 119635472) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride is CCc1ccccc1OCC(=O)N1CCC2CCC(C1)N2.Cl.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride?
The InChIKey is WAEDANISEBMRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.ClH/c1-2-13-5-3-4-6-16(13)21-12-17(20)19-10-9-14-7-8-15(11-19)18-14;/h3-6,14-15,18H,2,7-12H2,1H3;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride has a molecular weight of 324.85 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119635472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).