[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C20H22N2O4 — CID 75402421

IUPAC[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCC1Oc2ccccc2OC1C(=O)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C20H22N2O4/c1-14-19(26-18-5-3-2-4-17(18)25-14)20(24)22-12-10-21(11-13-22)15-6-8-16(23)9-7-15/h2-9,14,19,23H,10-13H2,1H3
InChIKeyZRMZKIIEHDTKNJ-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.27
Rot. Bonds2

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

[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 75402421) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID75402421
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCC1Oc2ccccc2OC1C(=O)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C20H22N2O4/c1-14-19(26-18-5-3-2-4-17(18)25-14)20(24)22-12-10-21(11-13-22)15-6-8-16(23)9-7-15/h2-9,14,19,23H,10-13H2,1H3
InChIKeyZRMZKIIEHDTKNJ-UHFFFAOYSA-N
XLogP2.27
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061458
azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061459
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777489
[(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42024666
(2-phenyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 21413142
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 43071049
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 43041303
N-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]acetamide
CID 94351144
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 119577529
[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 35190681
(2S,3R)-2-methyl-N-(5-morpholin-4-yl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 38142951
[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 121058794

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 75402421) is [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone is CC1Oc2ccccc2OC1C(=O)N1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is ZRMZKIIEHDTKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-19(26-18-5-3-2-4-17(18)25-14)20(24)22-12-10-21(11-13-22)15-6-8-16(23)9-7-15/h2-9,14,19,23H,10-13H2,1H3.
What are the key properties of [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 354.41 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 75402421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).