2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone

C21H27N5O3 — CID 122334342

IUPAC2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3ccc(N4CCCC4)nn3)CC2)cc1
InChIInChI=1S/C21H27N5O3/c1-28-17-4-6-18(7-5-17)29-16-21(27)26-14-12-25(13-15-26)20-9-8-19(22-23-20)24-10-2-3-11-24/h4-9H,2-3,10-16H2,1H3
InChIKeyPXMXTBHZYJAQQC-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.81
Rot. Bonds6

About 2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone

2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone (PubChem CID 122334342) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
PubChem CID122334342
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3ccc(N4CCCC4)nn3)CC2)cc1
InChIInChI=1S/C21H27N5O3/c1-28-17-4-6-18(7-5-17)29-16-21(27)26-14-12-25(13-15-26)20-9-8-19(22-23-20)24-10-2-3-11-24/h4-9H,2-3,10-16H2,1H3
InChIKeyPXMXTBHZYJAQQC-UHFFFAOYSA-N
XLogP1.81
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344107
2-(4-fluorophenoxy)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 110727442
(4-methoxyphenyl)-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292395
2-pyrimidin-2-yloxy-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 121086814
2-(4-methylphenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122345868
2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122341561
1-[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 122334054
2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050601
2-(4-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122345870
1-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 122332287
1-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 16883365
2-(4-acetylphenoxy)-1-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122279318

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone (CID 122334342) is 2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone is COc1ccc(OCC(=O)N2CCN(c3ccc(N4CCCC4)nn3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone?
The InChIKey is PXMXTBHZYJAQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-28-17-4-6-18(7-5-17)29-16-21(27)26-14-12-25(13-15-26)20-9-8-19(22-23-20)24-10-2-3-11-24/h4-9H,2-3,10-16H2,1H3.
What are the key properties of 2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone?
2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 122334342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).