1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone

C21H27N3O3 — CID 72717316

IUPAC1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCc1ccc(OC2CCN(C(=O)COc3ccc(C(C)C)cc3)CC2)nn1
InChIInChI=1S/C21H27N3O3/c1-15(2)17-5-7-18(8-6-17)26-14-21(25)24-12-10-19(11-13-24)27-20-9-4-16(3)22-23-20/h4-9,15,19H,10-14H2,1-3H3
InChIKeyXJSZBXCMYRTZQT-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.36
Rot. Bonds6

About 1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone

1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone (PubChem CID 72717316) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
PubChem CID72717316
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCc1ccc(OC2CCN(C(=O)COc3ccc(C(C)C)cc3)CC2)nn1
InChIInChI=1S/C21H27N3O3/c1-15(2)17-5-7-18(8-6-17)26-14-21(25)24-12-10-19(11-13-24)27-20-9-4-16(3)22-23-20/h4-9,15,19H,10-14H2,1-3H3
InChIKeyXJSZBXCMYRTZQT-UHFFFAOYSA-N
XLogP3.36
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone (CID 72717316) is 1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone is Cc1ccc(OC2CCN(C(=O)COc3ccc(C(C)C)cc3)CC2)nn1.
What is the InChIKey of 1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The InChIKey is XJSZBXCMYRTZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15(2)17-5-7-18(8-6-17)26-14-21(25)24-12-10-19(11-13-24)27-20-9-4-16(3)22-23-20/h4-9,15,19H,10-14H2,1-3H3.
What are the key properties of 1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone has a molecular weight of 369.47 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 72717316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).