4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one

C16H23NO2 — CID 87010718

IUPAC4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(CCCOCCc1ccccc1)N1CCCC1
InChIInChI=1S/C16H23NO2/c18-16(17-11-4-5-12-17)9-6-13-19-14-10-15-7-2-1-3-8-15/h1-3,7-8H,4-6,9-14H2
InChIKeyFQAMFGWCABCOIV-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.65
Rot. Bonds7

About 4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one

4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 87010718) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one
PubChem CID87010718
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(CCCOCCc1ccccc1)N1CCCC1
InChIInChI=1S/C16H23NO2/c18-16(17-11-4-5-12-17)9-6-13-19-14-10-15-7-2-1-3-8-15/h1-3,7-8H,4-6,9-14H2
InChIKeyFQAMFGWCABCOIV-UHFFFAOYSA-N
XLogP2.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.65
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

(3S)-1-[4-(2-phenylethoxy)butanoyl]piperidine-3-carboxamide
CID 95382682
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 95787920
4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 95761632
4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 49374332
4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
CID 55831039
1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 119577753
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 119435548
1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one
CID 119471180
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 120748525
1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 97023983
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one (CID 87010718) is 4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one is O=C(CCCOCCc1ccccc1)N1CCCC1.
What is the InChIKey of 4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is FQAMFGWCABCOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c18-16(17-11-4-5-12-17)9-6-13-19-14-10-15-7-2-1-3-8-15/h1-3,7-8H,4-6,9-14H2.
What are the key properties of 4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one?
4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 261.36 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 87010718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).