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

C24H31NO2 — CID 95761632

IUPAC4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCOCCc1ccccc1)N1CCC[C@H]1CCc1ccccc1
InChIInChI=1S/C24H31NO2/c26-24(14-8-19-27-20-17-22-11-5-2-6-12-22)25-18-7-13-23(25)16-15-21-9-3-1-4-10-21/h1-6,9-12,23H,7-8,13-20H2/t23-/m0/s1
InChIKeyFIOVOJWIOJIPDV-QHCPKHFHSA-N
MW365.52 g/mol
LogP4.65
Rot. Bonds10

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

4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 95761632) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID95761632
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCOCCc1ccccc1)N1CCC[C@H]1CCc1ccccc1
InChIInChI=1S/C24H31NO2/c26-24(14-8-19-27-20-17-22-11-5-2-6-12-22)25-18-7-13-23(25)16-15-21-9-3-1-4-10-21/h1-6,9-12,23H,7-8,13-20H2/t23-/m0/s1
InChIKeyFIOVOJWIOJIPDV-QHCPKHFHSA-N
XLogP4.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.65
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

1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 95787920
2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 83630061
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 63395853
4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 87010718
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 63395803
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one
CID 95295343
3-phenoxy-1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]propan-1-one
CID 124959275
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 119435548
N-[2-oxo-2-[2-(2-phenylethyl)pyrrolidin-1-yl]ethyl]benzamide
CID 47066258
[2-oxo-2-[2-(2-phenylethyl)piperidin-1-yl]ethyl]urea
CID 70715527
(3S)-1-[4-(2-phenylethoxy)butanoyl]piperidine-3-carboxamide
CID 95382682

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one (CID 95761632) is 4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one is O=C(CCCOCCc1ccccc1)N1CCC[C@H]1CCc1ccccc1.
What is the InChIKey of 4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is FIOVOJWIOJIPDV-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H31NO2/c26-24(14-8-19-27-20-17-22-11-5-2-6-12-22)25-18-7-13-23(25)16-15-21-9-3-1-4-10-21/h1-6,9-12,23H,7-8,13-20H2/t23-/m0/s1.
What are the key properties of 4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one?
4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 365.52 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 95761632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).