2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride

C16H22Cl2N2O — CID 119638893

IUPAC2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
SMILESCC(C(=O)N1CCC2CCC(C1)N2)c1cccc(Cl)c1.Cl
InChIInChI=1S/C16H21ClN2O.ClH/c1-11(12-3-2-4-13(17)9-12)16(20)19-8-7-14-5-6-15(10-19)18-14;/h2-4,9,11,14-15,18H,5-8,10H2,1H3;1H
InChIKeyXGTUGAIYJKWCGA-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.22
Rot. Bonds2

About 2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride

2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride (PubChem CID 119638893) has the molecular formula C16H22Cl2N2O and a molecular weight of 329.27 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
PubChem CID119638893
Molecular FormulaC16H22Cl2N2O
Molecular Weight329.27 g/mol
Exact Mass328.11
IUPAC Name2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
SMILESCC(C(=O)N1CCC2CCC(C1)N2)c1cccc(Cl)c1.Cl
InChIInChI=1S/C16H21ClN2O.ClH/c1-11(12-3-2-4-13(17)9-12)16(20)19-8-7-14-5-6-15(10-19)18-14;/h2-4,9,11,14-15,18H,5-8,10H2,1H3;1H
InChIKeyXGTUGAIYJKWCGA-UHFFFAOYSA-N
XLogP3.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride with MolForge

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Related Compounds

2-(3-chlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82511839
1-[(2R)-2-(3-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 125134350
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chlorophenyl)propan-1-one
CID 119520449
2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119635542
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one
CID 119638946
2-(3-chlorophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119624978
[1-[(2S)-2-(3-chlorophenyl)propanoyl]piperidin-4-yl]methanesulfonamide
CID 96510197
2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
CID 111781942
1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118112
[1-[2-(3-chlorophenyl)propanoyl]piperidin-3-yl]methanesulfonamide
CID 102602947
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one
CID 119635706
3-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-dimethylpropan-1-one
CID 119635982

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride?
The IUPAC name of 2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride (CID 119638893) is 2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride?
The canonical SMILES for 2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride is CC(C(=O)N1CCC2CCC(C1)N2)c1cccc(Cl)c1.Cl.
What is the InChIKey of 2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride?
The InChIKey is XGTUGAIYJKWCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O.ClH/c1-11(12-3-2-4-13(17)9-12)16(20)19-8-7-14-5-6-15(10-19)18-14;/h2-4,9,11,14-15,18H,5-8,10H2,1H3;1H.
What are the key properties of 2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride?
2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride has a molecular weight of 329.27 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119638893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).