1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

C22H27NO — CID 86951408

IUPAC1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESCc1cc(C)cc(C2CCCN2C(=O)CCCc2ccccc2)c1
InChIInChI=1S/C22H27NO/c1-17-14-18(2)16-20(15-17)21-11-7-13-23(21)22(24)12-6-10-19-8-4-3-5-9-19/h3-5,8-9,14-16,21H,6-7,10-13H2,1-2H3
InChIKeyTZKPBKTYADYHSR-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.99
Rot. Bonds5

About 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 86951408) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID86951408
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESCc1cc(C)cc(C2CCCN2C(=O)CCCc2ccccc2)c1
InChIInChI=1S/C22H27NO/c1-17-14-18(2)16-20(15-17)21-11-7-13-23(21)22(24)12-6-10-19-8-4-3-5-9-19/h3-5,8-9,14-16,21H,6-7,10-13H2,1-2H3
InChIKeyTZKPBKTYADYHSR-UHFFFAOYSA-N
XLogP4.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 86951491
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 176931580
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one
CID 86951239
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 86951335
(E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide
CID 86952499
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
5-hydroxy-1-(2-phenylpyrrolidin-1-yl)pentan-1-one
CID 79199360
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 86951341
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
1-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 127252050
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 86951408) is 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is Cc1cc(C)cc(C2CCCN2C(=O)CCCc2ccccc2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is TZKPBKTYADYHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-17-14-18(2)16-20(15-17)21-11-7-13-23(21)22(24)12-6-10-19-8-4-3-5-9-19/h3-5,8-9,14-16,21H,6-7,10-13H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 321.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 86951408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).