2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone

C21H32N2O3 — CID 70752824

IUPAC2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)cc1
InChIInChI=1S/C21H32N2O3/c1-2-26-20-8-6-17(7-9-20)12-21(25)23-14-18(19(15-23)16-24)13-22-10-4-3-5-11-22/h6-9,18-19,24H,2-5,10-16H2,1H3/t18-,19-/m1/s1
InChIKeyPGATXGDBFVLYET-RTBURBONSA-N
MW360.50 g/mol
LogP2.18
Rot. Bonds7

About 2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone

2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 70752824) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID70752824
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)cc1
InChIInChI=1S/C21H32N2O3/c1-2-26-20-8-6-17(7-9-20)12-21(25)23-14-18(19(15-23)16-24)13-22-10-4-3-5-11-22/h6-9,18-19,24H,2-5,10-16H2,1H3/t18-,19-/m1/s1
InChIKeyPGATXGDBFVLYET-RTBURBONSA-N
XLogP2.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 72877636
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 72929801
2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 133123706
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 70707825
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-ethoxyphenyl)ethanone
CID 110866761
2-(4-ethoxyphenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403279
1-[2-(4-ethoxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 43238969
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 70738669
2-(4-methoxyphenyl)-1-[3-(4-methylphenyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 46062679
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 72894902
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 70762881

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone (CID 70752824) is 2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone is CCOc1ccc(CC(=O)N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is PGATXGDBFVLYET-RTBURBONSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-2-26-20-8-6-17(7-9-20)12-21(25)23-14-18(19(15-23)16-24)13-22-10-4-3-5-11-22/h6-9,18-19,24H,2-5,10-16H2,1H3/t18-,19-/m1/s1.
What are the key properties of 2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone?
2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 360.50 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70752824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).