1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one

C17H25NO — CID 79056191

IUPAC1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
SMILESCCc1ccc(CC(=O)C(C)(C)N2CCCC2)cc1
InChIInChI=1S/C17H25NO/c1-4-14-7-9-15(10-8-14)13-16(19)17(2,3)18-11-5-6-12-18/h7-10H,4-6,11-13H2,1-3H3
InChIKeyLAKUVKMUEAIEGW-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.23
Rot. Bonds5

About 1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one

1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one (PubChem CID 79056191) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
PubChem CID79056191
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
SMILESCCc1ccc(CC(=O)C(C)(C)N2CCCC2)cc1
InChIInChI=1S/C17H25NO/c1-4-14-7-9-15(10-8-14)13-16(19)17(2,3)18-11-5-6-12-18/h7-10H,4-6,11-13H2,1-3H3
InChIKeyLAKUVKMUEAIEGW-UHFFFAOYSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one
CID 79056100
3-methyl-3-piperidin-1-yl-1-(4-propan-2-ylphenyl)butan-2-one
CID 79051555
2-(azepan-1-yl)-2-(4-ethylphenyl)butanoic acid
CID 61058194
3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one
CID 79056346
3-amino-3-ethyl-1-(4-ethylphenyl)pentan-2-one
CID 116592649
1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 102857236
3-methyl-3-piperidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one
CID 79051553
1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 79056851
1-(4-ethylphenyl)-3-methyl-3-piperidin-1-ylpentan-2-ol
CID 79060075
3-(4-ethylphenyl)-2-methyl-2-piperidin-1-ylpropan-1-amine
CID 84752283
1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one
CID 79051561
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 58374233

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one?
The IUPAC name of 1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one (CID 79056191) is 1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one.
What is the SMILES notation for 1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one?
The canonical SMILES for 1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one is CCc1ccc(CC(=O)C(C)(C)N2CCCC2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one?
The InChIKey is LAKUVKMUEAIEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-4-14-7-9-15(10-8-14)13-16(19)17(2,3)18-11-5-6-12-18/h7-10H,4-6,11-13H2,1-3H3.
What are the key properties of 1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one?
1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one has a molecular weight of 259.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one is sourced from PubChem (CID 79056191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).