1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one

C15H21NO — CID 116606137

IUPAC1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one
SMILESCCc1ccc(C(=O)CCC2CCNC2)cc1
InChIInChI=1S/C15H21NO/c1-2-12-3-6-14(7-4-12)15(17)8-5-13-9-10-16-11-13/h3-4,6-7,13,16H,2,5,8-11H2,1H3
InChIKeyNVXCEWUHSLOMHW-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.82
Rot. Bonds5

About 1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one

1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one (PubChem CID 116606137) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one
PubChem CID116606137
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one
SMILESCCc1ccc(C(=O)CCC2CCNC2)cc1
InChIInChI=1S/C15H21NO/c1-2-12-3-6-14(7-4-12)15(17)8-5-13-9-10-16-11-13/h3-4,6-7,13,16H,2,5,8-11H2,1H3
InChIKeyNVXCEWUHSLOMHW-UHFFFAOYSA-N
XLogP2.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-ethylphenyl)-4-oxo-N-piperidin-3-ylbutanamide
CID 119425791
1-(4-ethylphenyl)-3-piperidin-2-ylpropan-1-one
CID 116563790
3-piperidin-4-yl-1-(4-propan-2-ylphenyl)propan-1-one
CID 116563485
1-(4-cyclobutylphenyl)-3-piperidin-3-ylpropan-1-one
CID 116562391
1-(5-methylthiophen-3-yl)-3-pyrrolidin-3-ylpropan-1-one
CID 116606145
4-(4-ethylphenyl)-N-(3-methylpiperidin-4-yl)-4-oxobutanamide;hydrochloride
CID 120555617
4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride
CID 126844922
4-ethyl-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689710
4-(4-ethoxyphenyl)-4-oxo-N-(2-pyrrolidin-3-ylethyl)butanamide
CID 119537733
1-(4-hydroxyphenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606055
4-ethyl-N-methyl-N-(2-piperidin-4-ylethyl)benzamide
CID 60915091
methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate
CID 106940966

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one?
The IUPAC name of 1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one (CID 116606137) is 1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one.
What is the SMILES notation for 1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one?
The canonical SMILES for 1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one is CCc1ccc(C(=O)CCC2CCNC2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one?
The InChIKey is NVXCEWUHSLOMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-2-12-3-6-14(7-4-12)15(17)8-5-13-9-10-16-11-13/h3-4,6-7,13,16H,2,5,8-11H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one?
1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one has a molecular weight of 231.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one is sourced from PubChem (CID 116606137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).