2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone

C19H21N3O5 — CID 122261467

IUPAC2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone
SMILESCOc1nccc(OC2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C19H21N3O5/c1-24-19-20-7-6-17(21-19)27-14-3-2-8-22(11-14)18(23)10-13-4-5-15-16(9-13)26-12-25-15/h4-7,9,14H,2-3,8,10-12H2,1H3
InChIKeySMAUPQWGDLUFES-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.83
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone (PubChem CID 122261467) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone
PubChem CID122261467
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone
SMILESCOc1nccc(OC2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C19H21N3O5/c1-24-19-20-7-6-17(21-19)27-14-3-2-8-22(11-14)18(23)10-13-4-5-15-16(9-13)26-12-25-15/h4-7,9,14H,2-3,8,10-12H2,1H3
InChIKeySMAUPQWGDLUFES-UHFFFAOYSA-N
XLogP1.83
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxypyrimidin-4-yl)oxypiperidine-1-carboxamide
CID 122261615
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone
CID 100656616
2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone
CID 100654984
2-(4-ethoxyphenyl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 122261332
2-cyclopentylsulfanyl-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 122261170
1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-2-phenylmethoxyethanone
CID 122261520
2-(2,4-dichlorophenoxy)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 122261314
2-(1H-indol-3-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 122261208
N-[(4-methoxyphenyl)methyl]-3-(2-methoxypyrimidin-4-yl)oxypiperidine-1-carboxamide
CID 122261595
1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-2,2-dimethylpropan-1-one
CID 122261229
N-cyclohexyl-3-(2-methoxypyrimidin-4-yl)oxypiperidine-1-carboxamide
CID 122261562
2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one
CID 122261251

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone (CID 122261467) is 2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone is COc1nccc(OC2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone?
The InChIKey is SMAUPQWGDLUFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-24-19-20-7-6-17(21-19)27-14-3-2-8-22(11-14)18(23)10-13-4-5-15-16(9-13)26-12-25-15/h4-7,9,14H,2-3,8,10-12H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone has a molecular weight of 371.39 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 122261467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).