1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one

C17H22Cl2N2O — CID 119638946

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one
SMILESCC(Cc1ccc(Cl)cc1Cl)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H22Cl2N2O/c1-11(8-12-2-3-13(18)9-16(12)19)17(22)21-7-6-14-4-5-15(10-21)20-14/h2-3,9,11,14-15,20H,4-8,10H2,1H3
InChIKeyHDPQBROKABPHCX-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.52
Rot. Bonds3

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one (PubChem CID 119638946) has the molecular formula C17H22Cl2N2O and a molecular weight of 341.28 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one
PubChem CID119638946
Molecular FormulaC17H22Cl2N2O
Molecular Weight341.28 g/mol
Exact Mass340.11
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one
SMILESCC(Cc1ccc(Cl)cc1Cl)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H22Cl2N2O/c1-11(8-12-2-3-13(18)9-16(12)19)17(22)21-7-6-14-4-5-15(10-21)20-14/h2-3,9,11,14-15,20H,4-8,10H2,1H3
InChIKeyHDPQBROKABPHCX-UHFFFAOYSA-N
XLogP3.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one with MolForge

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Related Compounds

3-(2,4-dichlorophenyl)-2-methyl-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119563571
2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119638893
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)-2-(3,4-dichlorophenoxy)propan-1-one
CID 119635706
3-(2,4-dichlorophenyl)-2-methyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119473217
3-(2,4-dichlorophenyl)-2-methyl-N-piperidin-4-ylpropanamide
CID 119389948
3-(4-chloro-2-methoxyphenyl)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 142918406
2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119639364
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 119636008
3-(2-chlorophenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120997146
4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 119634860
3-cyclopentyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one
CID 119636557

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one (CID 119638946) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one is CC(Cc1ccc(Cl)cc1Cl)C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one?
The InChIKey is HDPQBROKABPHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O/c1-11(8-12-2-3-13(18)9-16(12)19)17(22)21-7-6-14-4-5-15(10-21)20-14/h2-3,9,11,14-15,20H,4-8,10H2,1H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one has a molecular weight of 341.28 g/mol, XLogP of 3.52, 3 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)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 119638946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).