1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride

C17H25ClN2O2 — CID 119634878

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride
SMILESCCOc1ccc(CC(=O)N2CCC3CCC(C2)N3)cc1.Cl
InChIInChI=1S/C17H24N2O2.ClH/c1-2-21-16-7-3-13(4-8-16)11-17(20)19-10-9-14-5-6-15(12-19)18-14;/h3-4,7-8,14-15,18H,2,5-6,9-12H2,1H3;1H
InChIKeySGRBFHKWELMOIH-UHFFFAOYSA-N
MW324.85 g/mol
LogP2.40
Rot. Bonds4

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride (PubChem CID 119634878) 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-(4-ethoxyphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride
PubChem CID119634878
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride
SMILESCCOc1ccc(CC(=O)N2CCC3CCC(C2)N3)cc1.Cl
InChIInChI=1S/C17H24N2O2.ClH/c1-2-21-16-7-3-13(4-8-16)11-17(20)19-10-9-14-5-6-15(12-19)18-14;/h3-4,7-8,14-15,18H,2,5-6,9-12H2,1H3;1H
InChIKeySGRBFHKWELMOIH-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

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119639024
2-(4-ethoxyphenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403279
1-[2-(4-ethoxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 43238969
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119635690
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-ethoxyphenyl)ethanone
CID 110866761
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-dimethoxyphenyl)ethanone;hydrochloride
CID 119636908
1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 137337548
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119636236
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 119638403
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;hydrochloride
CID 119621601
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 90584859
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 119634986

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride (CID 119634878) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride is CCOc1ccc(CC(=O)N2CCC3CCC(C2)N3)cc1.Cl.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride?
The InChIKey is SGRBFHKWELMOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.ClH/c1-2-21-16-7-3-13(4-8-16)11-17(20)19-10-9-14-5-6-15(12-19)18-14;/h3-4,7-8,14-15,18H,2,5-6,9-12H2,1H3;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)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-(4-ethoxyphenyl)ethanone;hydrochloride is sourced from PubChem (CID 119634878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).