2-(3-methoxyphenyl)-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone

C26H32N2O4 — CID 50846237

IUPAC2-(3-methoxyphenyl)-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCC(COc3cccc(C(=O)N4CCCC4)c3)C2)c1
InChIInChI=1S/C26H32N2O4/c1-31-23-10-4-7-20(15-23)16-25(29)28-14-6-8-21(18-28)19-32-24-11-5-9-22(17-24)26(30)27-12-2-3-13-27/h4-5,7,9-11,15,17,21H,2-3,6,8,12-14,16,18-19H2,1H3
InChIKeyFROXBBYFNPJYDI-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.79
Rot. Bonds7

About 2-(3-methoxyphenyl)-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone

2-(3-methoxyphenyl)-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone (PubChem CID 50846237) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
PubChem CID50846237
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name2-(3-methoxyphenyl)-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCC(COc3cccc(C(=O)N4CCCC4)c3)C2)c1
InChIInChI=1S/C26H32N2O4/c1-31-23-10-4-7-20(15-23)16-25(29)28-14-6-8-21(18-28)19-32-24-11-5-9-22(17-24)26(30)27-12-2-3-13-27/h4-5,7,9-11,15,17,21H,2-3,6,8,12-14,16,18-19H2,1H3
InChIKeyFROXBBYFNPJYDI-UHFFFAOYSA-N
XLogP3.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone (CID 50846237) is 2-(3-methoxyphenyl)-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone is COc1cccc(CC(=O)N2CCCC(COc3cccc(C(=O)N4CCCC4)c3)C2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone?
The InChIKey is FROXBBYFNPJYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-31-23-10-4-7-20(15-23)16-25(29)28-14-6-8-21(18-28)19-32-24-11-5-9-22(17-24)26(30)27-12-2-3-13-27/h4-5,7,9-11,15,17,21H,2-3,6,8,12-14,16,18-19H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone has a molecular weight of 436.55 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 50846237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).