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

C18H25ClN2O — CID 119635982

IUPAC3-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(Cc1cccc(Cl)c1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H25ClN2O/c1-18(2,11-13-4-3-5-14(19)10-13)17(22)21-9-8-15-6-7-16(12-21)20-15/h3-5,10,15-16,20H,6-9,11-12H2,1-2H3
InChIKeyZHSMHIYYLBBWED-UHFFFAOYSA-N
MW320.86 g/mol
LogP3.26
Rot. Bonds3

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

3-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-dimethylpropan-1-one (PubChem CID 119635982) has the molecular formula C18H25ClN2O and a molecular weight of 320.86 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-dimethylpropan-1-one
PubChem CID119635982
Molecular FormulaC18H25ClN2O
Molecular Weight320.86 g/mol
Exact Mass320.17
IUPAC Name3-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(Cc1cccc(Cl)c1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H25ClN2O/c1-18(2,11-13-4-3-5-14(19)10-13)17(22)21-9-8-15-6-7-16(12-21)20-15/h3-5,10,15-16,20H,6-9,11-12H2,1-2H3
InChIKeyZHSMHIYYLBBWED-UHFFFAOYSA-N
XLogP3.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one
CID 120818145
3-(3-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 119645185
3-(3-chlorophenyl)-1-(4-hydroxy-4-propylpiperidin-1-yl)-2,2-dimethylpropan-1-one
CID 126801904
[3-[(3-chlorophenyl)methoxy]phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635191
(3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950081
2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride
CID 119636544
2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119638893
3-[(3-chlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927254
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone
CID 119638994
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(methoxymethyl)phenyl]methanone
CID 119639155
[1-(3-chlorophenyl)cyclopentyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119638687
(4-chloro-2-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482496

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-dimethylpropan-1-one (CID 119635982) is 3-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-dimethylpropan-1-one is CC(C)(Cc1cccc(Cl)c1)C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-dimethylpropan-1-one?
The InChIKey is ZHSMHIYYLBBWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O/c1-18(2,11-13-4-3-5-14(19)10-13)17(22)21-9-8-15-6-7-16(12-21)20-15/h3-5,10,15-16,20H,6-9,11-12H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-dimethylpropan-1-one?
3-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-dimethylpropan-1-one has a molecular weight of 320.86 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 119635982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).