2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C22H30N2O3 — CID 133127908

IUPAC2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC(=O)c1ccc(OCC(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)cc1
InChIInChI=1S/C22H30N2O3/c1-16(25)19-6-9-21(10-7-19)27-15-22(26)24-13-18-5-8-20(14-24)23(12-18)11-17-3-2-4-17/h6-7,9-10,17-18,20H,2-5,8,11-15H2,1H3/t18-,20-/m0/s1
InChIKeyGWHJWYDCXMRFDJ-ICSRJNTNSA-N
MW370.49 g/mol
LogP2.99
Rot. Bonds6

About 2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 133127908) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID133127908
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC(=O)c1ccc(OCC(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)cc1
InChIInChI=1S/C22H30N2O3/c1-16(25)19-6-9-21(10-7-19)27-15-22(26)24-13-18-5-8-20(14-24)23(12-18)11-17-3-2-4-17/h6-7,9-10,17-18,20H,2-5,8,11-15H2,1H3/t18-,20-/m0/s1
InChIKeyGWHJWYDCXMRFDJ-ICSRJNTNSA-N
XLogP2.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 70709635
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,4-difluorophenyl)methanone
CID 72898811
1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone
CID 70733475
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone
CID 70758888
1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 72856646
2-(4-acetylphenoxy)-N-cyclopentyl-N-cyclopropylacetamide
CID 52568362
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-imidazo[1,2-a]pyridin-3-ylmethanone
CID 70739059
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
CID 133123736
2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone
CID 72922814
[6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,4-dimethylindol-2-yl)methanone
CID 78082692
[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrrol-2-yl)methanone
CID 70782281
2-(4-acetylphenoxy)-1-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122279318

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 133127908) is 2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is CC(=O)c1ccc(OCC(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)cc1.
What is the InChIKey of 2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is GWHJWYDCXMRFDJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-16(25)19-6-9-21(10-7-19)27-15-22(26)24-13-18-5-8-20(14-24)23(12-18)11-17-3-2-4-17/h6-7,9-10,17-18,20H,2-5,8,11-15H2,1H3/t18-,20-/m0/s1.
What are the key properties of 2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 370.49 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 133127908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).