1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one

C20H23NO4 — CID 70781209

IUPAC1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one
SMILESCOc1cccc(OC2CN(C(=O)CCCOc3ccccc3)C2)c1
InChIInChI=1S/C20H23NO4/c1-23-17-9-5-10-18(13-17)25-19-14-21(15-19)20(22)11-6-12-24-16-7-3-2-4-8-16/h2-5,7-10,13,19H,6,11-12,14-15H2,1H3
InChIKeySUCUFOPKSGQNGC-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.14
Rot. Bonds8

About 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one

1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one (PubChem CID 70781209) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one
PubChem CID70781209
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one
SMILESCOc1cccc(OC2CN(C(=O)CCCOc3ccccc3)C2)c1
InChIInChI=1S/C20H23NO4/c1-23-17-9-5-10-18(13-17)25-19-14-21(15-19)20(22)11-6-12-24-16-7-3-2-4-8-16/h2-5,7-10,13,19H,6,11-12,14-15H2,1H3
InChIKeySUCUFOPKSGQNGC-UHFFFAOYSA-N
XLogP3.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-2-yl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethanone
CID 70750140
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[3-(3-methoxyphenoxy)azetidin-1-yl]propan-1-one
CID 91832930
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
[3-(3-methoxyphenoxy)azetidin-1-yl]-(2-propoxyphenyl)methanone
CID 70729315
[3-(3-methoxyphenoxy)azetidin-1-yl]-(2-phenylphenyl)methanone
CID 70775085
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
4-(3-methoxyphenoxy)-1-phenylbutan-1-one
CID 43218335
3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one
CID 166196585
N-(2-ethoxyphenyl)-3-(3-methoxyphenoxy)azetidine-1-carboxamide
CID 131927828
4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one
CID 90652343
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 72863375
1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one
CID 84579262

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one (CID 70781209) is 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one is COc1cccc(OC2CN(C(=O)CCCOc3ccccc3)C2)c1.
What is the InChIKey of 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is SUCUFOPKSGQNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-23-17-9-5-10-18(13-17)25-19-14-21(15-19)20(22)11-6-12-24-16-7-3-2-4-8-16/h2-5,7-10,13,19H,6,11-12,14-15H2,1H3.
What are the key properties of 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one?
1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 341.41 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 70781209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).