(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone

C20H23N3O4 — CID 122260848

IUPAC(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
SMILESCc1nccc(OC2CCCN(C(=O)C3Oc4ccccc4OC3C)C2)n1
InChIInChI=1S/C20H23N3O4/c1-13-19(27-17-8-4-3-7-16(17)25-13)20(24)23-11-5-6-15(12-23)26-18-9-10-21-14(2)22-18/h3-4,7-10,13,15,19H,5-6,11-12H2,1-2H3
InChIKeyVZRNZMAWBGEJIE-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.38
Rot. Bonds3

About (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone

(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone (PubChem CID 122260848) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
PubChem CID122260848
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
SMILESCc1nccc(OC2CCCN(C(=O)C3Oc4ccccc4OC3C)C2)n1
InChIInChI=1S/C20H23N3O4/c1-13-19(27-17-8-4-3-7-16(17)25-13)20(24)23-11-5-6-15(12-23)26-18-9-10-21-14(2)22-18/h3-4,7-10,13,15,19H,5-6,11-12H2,1-2H3
InChIKeyVZRNZMAWBGEJIE-UHFFFAOYSA-N
XLogP2.38
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257363
[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-pyridin-2-ylmethanone
CID 122260869
N-(2-chlorophenyl)-3-(2-methylpyrimidin-4-yl)oxypiperidine-1-carboxamide
CID 122261023
2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 122260729
[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 90636998
[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-pyrazin-2-ylmethanone
CID 122260865
[3-(methylamino)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone;hydrochloride
CID 119489248
1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-2-propylpentan-1-one
CID 122260717
[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 100840144
1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-4-phenylbutan-1-one
CID 122260810
1H-indol-2-yl-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122260670
1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-2-thiophen-2-ylethanone
CID 122243623

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The IUPAC name of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone (CID 122260848) is (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone.
What is the SMILES notation for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The canonical SMILES for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone is Cc1nccc(OC2CCCN(C(=O)C3Oc4ccccc4OC3C)C2)n1.
What is the InChIKey of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The InChIKey is VZRNZMAWBGEJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-13-19(27-17-8-4-3-7-16(17)25-13)20(24)23-11-5-6-15(12-23)26-18-9-10-21-14(2)22-18/h3-4,7-10,13,15,19H,5-6,11-12H2,1-2H3.
What are the key properties of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone has a molecular weight of 369.42 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone is sourced from PubChem (CID 122260848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).