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

C16H20Cl2N2O2 — CID 119635706

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)c(Cl)c1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H20Cl2N2O2/c1-10(22-13-4-5-14(17)15(18)8-13)16(21)20-7-6-11-2-3-12(9-20)19-11/h4-5,8,10-12,19H,2-3,6-7,9H2,1H3
InChIKeyWQPVIUSXBOCRKZ-UHFFFAOYSA-N
MW343.25 g/mol
LogP3.11
Rot. Bonds3

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

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one (PubChem CID 119635706) has the molecular formula C16H20Cl2N2O2 and a molecular weight of 343.25 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one
PubChem CID119635706
Molecular FormulaC16H20Cl2N2O2
Molecular Weight343.25 g/mol
Exact Mass342.09
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)c(Cl)c1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H20Cl2N2O2/c1-10(22-13-4-5-14(17)15(18)8-13)16(21)20-7-6-11-2-3-12(9-20)19-11/h4-5,8,10-12,19H,2-3,6-7,9H2,1H3
InChIKeyWQPVIUSXBOCRKZ-UHFFFAOYSA-N
XLogP3.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one
CID 119639248
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
CID 119635987
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 55792554
1-(3-anilinopyrrolidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one
CID 56503956
2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119639364
2-(3,4-dichlorophenoxy)-1-(4-methylidenepiperidin-1-yl)propan-1-one
CID 56570508
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 120818509
1-[2-(3,4-dichlorophenoxy)propanoyl]-N-ethylpiperidine-3-carboxamide
CID 49050190
2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119638893
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,4-dichlorophenyl)-2-methylpropan-1-one
CID 119638946
N-[1-[2-(3,4-dichlorophenoxy)propanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 55850395

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one (CID 119635706) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one is CC(Oc1ccc(Cl)c(Cl)c1)C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one?
The InChIKey is WQPVIUSXBOCRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O2/c1-10(22-13-4-5-14(17)15(18)8-13)16(21)20-7-6-11-2-3-12(9-20)19-11/h4-5,8,10-12,19H,2-3,6-7,9H2,1H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one has a molecular weight of 343.25 g/mol, XLogP of 3.11, 3 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-(3,4-dichlorophenoxy)propan-1-one is sourced from PubChem (CID 119635706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).