1-(4-ethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one

C17H25NO2 — CID 79069392

IUPAC1-(4-ethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
SMILESCCOc1ccc(C(=O)C(C)(CC)N2CCCC2)cc1
InChIInChI=1S/C17H25NO2/c1-4-17(3,18-12-6-7-13-18)16(19)14-8-10-15(11-9-14)20-5-2/h8-11H,4-7,12-13H2,1-3H3
InChIKeyQRGNGYVMNKSKDJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.53
Rot. Bonds6

About 1-(4-ethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one

1-(4-ethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one (PubChem CID 79069392) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
PubChem CID79069392
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(4-ethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
SMILESCCOc1ccc(C(=O)C(C)(CC)N2CCCC2)cc1
InChIInChI=1S/C17H25NO2/c1-4-17(3,18-12-6-7-13-18)16(19)14-8-10-15(11-9-14)20-5-2/h8-11H,4-7,12-13H2,1-3H3
InChIKeyQRGNGYVMNKSKDJ-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethoxyphenyl)-2-methyl-2-piperidin-1-ylbutan-1-one
CID 79060041
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
2-methyl-2-piperidin-1-yl-1-thiophen-3-ylbutan-1-one
CID 79065877
2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one
CID 79065128
2-ethoxy-1-(4-ethoxyphenyl)-2-ethylbutan-1-one
CID 116747344
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
1-[2-(4-ethoxyphenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018618
(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
CID 97292408
1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one
CID 129155328
2-methyl-1-(1-propylpyrazol-4-yl)-2-pyrrolidin-1-ylbutan-1-one
CID 79069238
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
1-(2,5-difluorophenyl)-2-methyl-2-piperidin-1-ylbutan-1-one
CID 79065201

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 1-(4-ethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one (CID 79069392) is 1-(4-ethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one is CCOc1ccc(C(=O)C(C)(CC)N2CCCC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
The InChIKey is QRGNGYVMNKSKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-17(3,18-12-6-7-13-18)16(19)14-8-10-15(11-9-14)20-5-2/h8-11H,4-7,12-13H2,1-3H3.
What are the key properties of 1-(4-ethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
1-(4-ethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one has a molecular weight of 275.39 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 79069392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).