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

C22H26N2O2 — CID 119639248

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C22H26N2O2/c1-16(22(25)24-14-13-19-9-10-20(15-24)23-19)26-21-11-7-18(8-12-21)17-5-3-2-4-6-17/h2-8,11-12,16,19-20,23H,9-10,13-15H2,1H3
InChIKeyAOIACYLSIRAOQF-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.47
Rot. Bonds4

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

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one (PubChem CID 119639248) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one
PubChem CID119639248
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C22H26N2O2/c1-16(22(25)24-14-13-19-9-10-20(15-24)23-19)26-21-11-7-18(8-12-21)17-5-3-2-4-6-17/h2-8,11-12,16,19-20,23H,9-10,13-15H2,1H3
InChIKeyAOIACYLSIRAOQF-UHFFFAOYSA-N
XLogP3.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
CID 119635987
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one
CID 119635706
1-(4-hydroxypiperidin-1-yl)-2-(4-phenylphenoxy)propan-1-one
CID 110888002
1-(4-aminopiperidin-1-yl)-2-(4-phenylphenoxy)propan-1-one
CID 119376748
1-[4-(methylamino)piperidin-1-yl]-2-(4-phenylphenoxy)propan-1-one;hydrochloride
CID 119563868
2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981282
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenoxypropan-1-one
CID 66262018
(2S)-1-morpholin-4-yl-2-(4-phenylphenoxy)propan-1-one
CID 734825
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-phenylphenoxy)propan-1-one
CID 119398780
(2R)-1-(4-methylpiperidin-1-yl)-2-phenoxypropan-1-one
CID 670229
4-[2-(4-phenylphenoxy)propanoyl]piperazin-2-one
CID 42957173
(2R)-1-[(3S)-3-methylpiperidin-1-yl]-2-phenoxypropan-1-one
CID 669843

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one (CID 119639248) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one is CC(Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one?
The InChIKey is AOIACYLSIRAOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-16(22(25)24-14-13-19-9-10-20(15-24)23-19)26-21-11-7-18(8-12-21)17-5-3-2-4-6-17/h2-8,11-12,16,19-20,23H,9-10,13-15H2,1H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one has a molecular weight of 350.46 g/mol, XLogP of 3.47, 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-phenylphenoxy)propan-1-one is sourced from PubChem (CID 119639248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).