1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone

C20H22BrNO2 — CID 55890097

IUPAC1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCCC2c2cccc(Br)c2)cc1
InChIInChI=1S/C20H22BrNO2/c1-2-24-18-10-8-15(9-11-18)13-20(23)22-12-4-7-19(22)16-5-3-6-17(21)14-16/h3,5-6,8-11,14,19H,2,4,7,12-13H2,1H3
InChIKeyRYTYBLWFQLNMDF-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.75
Rot. Bonds5

About 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone

1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone (PubChem CID 55890097) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
PubChem CID55890097
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCCC2c2cccc(Br)c2)cc1
InChIInChI=1S/C20H22BrNO2/c1-2-24-18-10-8-15(9-11-18)13-20(23)22-12-4-7-19(22)16-5-3-6-17(21)14-16/h3,5-6,8-11,14,19H,2,4,7,12-13H2,1H3
InChIKeyRYTYBLWFQLNMDF-UHFFFAOYSA-N
XLogP4.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 94080642
2-(4-ethoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 56825085
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 50746973
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119291405
1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876524
4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 125120944
2-(4-ethoxyphenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61408770
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 134017853
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 60947846
[2-(3-bromophenyl)pyrrolidin-1-yl]-(2-ethoxy-4-pyridinyl)methanone
CID 86968098
N-[6-[2-(3-bromophenyl)pyrrolidin-1-yl]-6-oxohexyl]acetamide
CID 60536010

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The IUPAC name of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone (CID 55890097) is 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone is CCOc1ccc(CC(=O)N2CCCC2c2cccc(Br)c2)cc1.
What is the InChIKey of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The InChIKey is RYTYBLWFQLNMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-2-24-18-10-8-15(9-11-18)13-20(23)22-12-4-7-19(22)16-5-3-6-17(21)14-16/h3,5-6,8-11,14,19H,2,4,7,12-13H2,1H3.
What are the key properties of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone has a molecular weight of 388.31 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 55890097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).