1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one

C22H27NO2 — CID 95787920

IUPAC1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one
SMILESO=C(CCCOCCc1ccccc1)N1CC[C@H]1Cc1ccccc1
InChIInChI=1S/C22H27NO2/c24-22(12-7-16-25-17-14-19-8-3-1-4-9-19)23-15-13-21(23)18-20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2/t21-/m0/s1
InChIKeyQUZBZXAAFIJSMS-NRFANRHFSA-N
MW337.46 g/mol
LogP3.87
Rot. Bonds9

About 1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one

1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one (PubChem CID 95787920) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one
PubChem CID95787920
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one
SMILESO=C(CCCOCCc1ccccc1)N1CC[C@H]1Cc1ccccc1
InChIInChI=1S/C22H27NO2/c24-22(12-7-16-25-17-14-19-8-3-1-4-9-19)23-15-13-21(23)18-20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2/t21-/m0/s1
InChIKeyQUZBZXAAFIJSMS-NRFANRHFSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 95761632
1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one
CID 95295343
4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 87010718
1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one
CID 119471180
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 119435548
7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one
CID 60940295
(3S)-1-[4-(2-phenylethoxy)butanoyl]piperidine-3-carboxamide
CID 95382682
1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 119577753
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 63395853
2-(2-aminoethoxy)-1-(2-benzylpyrrolidin-1-yl)ethanone
CID 79473851
1-[4-(2-phenylethoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168969
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 120748525

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one?
The IUPAC name of 1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one (CID 95787920) is 1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one.
What is the SMILES notation for 1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one?
The canonical SMILES for 1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one is O=C(CCCOCCc1ccccc1)N1CC[C@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one?
The InChIKey is QUZBZXAAFIJSMS-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27NO2/c24-22(12-7-16-25-17-14-19-8-3-1-4-9-19)23-15-13-21(23)18-20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2/t21-/m0/s1.
What are the key properties of 1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one?
1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one has a molecular weight of 337.46 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one is sourced from PubChem (CID 95787920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).