1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one

C22H27NO2 — CID 86951239

IUPAC1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one
SMILESCc1cc(C)cc(C2CCCN2C(=O)C(C)OCc2ccccc2)c1
InChIInChI=1S/C22H27NO2/c1-16-12-17(2)14-20(13-16)21-10-7-11-23(21)22(24)18(3)25-15-19-8-5-4-6-9-19/h4-6,8-9,12-14,18,21H,7,10-11,15H2,1-3H3
InChIKeyGKQYSMPSRWZEPQ-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.57
Rot. Bonds5

About 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one

1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one (PubChem CID 86951239) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one
PubChem CID86951239
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one
SMILESCc1cc(C)cc(C2CCCN2C(=O)C(C)OCc2ccccc2)c1
InChIInChI=1S/C22H27NO2/c1-16-12-17(2)14-20(13-16)21-10-7-11-23(21)22(24)18(3)25-15-19-8-5-4-6-9-19/h4-6,8-9,12-14,18,21H,7,10-11,15H2,1-3H3
InChIKeyGKQYSMPSRWZEPQ-UHFFFAOYSA-N
XLogP4.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid
CID 61372049
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 86951408
2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623
1-(3-hydroxypiperidin-1-yl)-2-phenylmethoxypropan-1-one
CID 43428067
(2R)-1-[2-[(3-methoxyphenyl)methoxy]propanoyl]pyrrolidine-2-carboxylic acid
CID 119371716
(2R)-2-(cyclopropylmethoxy)-1-[(2S)-2-phenylazetidin-1-yl]propan-1-one
CID 95325747
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxypropan-1-one
CID 43427969
benzyl N-[(2S)-1-oxo-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]carbamate
CID 44756126
benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 25496967
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-phenylmethoxypropan-1-one
CID 120802542
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 176931580
(2S)-2-amino-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 119288516

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one (CID 86951239) is 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one is Cc1cc(C)cc(C2CCCN2C(=O)C(C)OCc2ccccc2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one?
The InChIKey is GKQYSMPSRWZEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-16-12-17(2)14-20(13-16)21-10-7-11-23(21)22(24)18(3)25-15-19-8-5-4-6-9-19/h4-6,8-9,12-14,18,21H,7,10-11,15H2,1-3H3.
What are the key properties of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one?
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one has a molecular weight of 337.46 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one is sourced from PubChem (CID 86951239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).