2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C22H29N5O3 — CID 122344106

IUPAC2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCOc1cccc(OCC(=O)N2CCN(c3ccnc(N4CCCCC4)n3)CC2)c1
InChIInChI=1S/C22H29N5O3/c1-29-18-6-5-7-19(16-18)30-17-21(28)26-14-12-25(13-15-26)20-8-9-23-22(24-20)27-10-3-2-4-11-27/h5-9,16H,2-4,10-15,17H2,1H3
InChIKeyBNFQLMGVWBNGCL-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.20
Rot. Bonds6

About 2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 122344106) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID122344106
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCOc1cccc(OCC(=O)N2CCN(c3ccnc(N4CCCCC4)n3)CC2)c1
InChIInChI=1S/C22H29N5O3/c1-29-18-6-5-7-19(16-18)30-17-21(28)26-14-12-25(13-15-26)20-8-9-23-22(24-20)27-10-3-2-4-11-27/h5-9,16H,2-4,10-15,17H2,1H3
InChIKeyBNFQLMGVWBNGCL-UHFFFAOYSA-N
XLogP2.20
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.20
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-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343448
2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 122333018
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 154580901
2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344113
2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122341561
2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122334342
2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 47072316
2-naphthalen-1-yl-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343780
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344142
2-cyclopentyl-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343767

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 122344106) is 2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is COc1cccc(OCC(=O)N2CCN(c3ccnc(N4CCCCC4)n3)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is BNFQLMGVWBNGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-29-18-6-5-7-19(16-18)30-17-21(28)26-14-12-25(13-15-26)20-8-9-23-22(24-20)27-10-3-2-4-11-27/h5-9,16H,2-4,10-15,17H2,1H3.
What are the key properties of 2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 411.51 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 122344106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).