1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one

C18H19BrN2O2 — CID 122249968

IUPAC1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CC(Oc2ncccc2Br)C1
InChIInChI=1S/C18H19BrN2O2/c19-16-9-5-11-20-18(16)23-15-12-21(13-15)17(22)10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11,15H,4,8,10,12-13H2
InChIKeyYBYKEKMRZAIUSV-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.46
Rot. Bonds6

About 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one

1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one (PubChem CID 122249968) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one
PubChem CID122249968
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CC(Oc2ncccc2Br)C1
InChIInChI=1S/C18H19BrN2O2/c19-16-9-5-11-20-18(16)23-15-12-21(13-15)17(22)10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11,15H,4,8,10,12-13H2
InChIKeyYBYKEKMRZAIUSV-UHFFFAOYSA-N
XLogP3.46
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-4-phenylbutan-1-one
CID 100756830
1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone
CID 122249796
1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone
CID 122249966
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-cyclopropylmethanone
CID 122249860
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249080
3-[1-(5-phenylpentanoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636668
1-benzofuran-2-yl-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 122249981
1-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129418139
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(9H-xanthen-9-yl)methanone
CID 122249984
4-[3-[(3-bromo-2-pyridinyl)oxy]azetidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 122249987
3-[(3-bromo-2-pyridinyl)oxy]-N-[(4-methoxyphenyl)methyl]azetidine-1-carboxamide
CID 122250099

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one (CID 122249968) is 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1CC(Oc2ncccc2Br)C1.
What is the InChIKey of 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is YBYKEKMRZAIUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c19-16-9-5-11-20-18(16)23-15-12-21(13-15)17(22)10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11,15H,4,8,10,12-13H2.
What are the key properties of 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one?
1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 375.27 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 122249968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).