2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone

C21H24N2O5 — CID 7198545

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone
SMILESCc1c(O)ccc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1O
InChIInChI=1S/C21H24N2O5/c1-14-17(24)4-3-16(21(14)26)18(25)12-23-8-6-22(7-9-23)11-15-2-5-19-20(10-15)28-13-27-19/h2-5,10,24,26H,6-9,11-13H2,1H3
InChIKeyJVLLLIIRUKOZOH-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.14
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone (PubChem CID 7198545) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone
PubChem CID7198545
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone
SMILESCc1c(O)ccc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1O
InChIInChI=1S/C21H24N2O5/c1-14-17(24)4-3-16(21(14)26)18(25)12-23-8-6-22(7-9-23)11-15-2-5-19-20(10-15)28-13-27-19/h2-5,10,24,26H,6-9,11-13H2,1H3
InChIKeyJVLLLIIRUKOZOH-UHFFFAOYSA-N
XLogP2.14
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Narceine
CID 8564
3-(3,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one
CID 5310769
N-[2-(1,3-benzodioxol-4-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 44358500
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethoxyphenyl)ethanone
CID 141531417
5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one
CID 164622111
Coulteropine
CID 371260
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-(2,6-dimethoxyphenyl)methanone
CID 647808
[4-[(6-Methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2058213
3-(3,4-Dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methyl-1-piperidinyl)methyl]-1-benzopyran-4-one
CID 5307737
1,3-Benzodioxol-5-yl[1-(2-hydroxy-3-methoxybenzyl)piperidin-3-yl]methanone
CID 16187908
(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(3,4,5-trimethoxy-phenyl)-methanone
CID 18558682
(E)-1-(2-hydroxy-4,5-dimethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 145994307

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone (CID 7198545) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone is Cc1c(O)ccc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1O.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone?
The InChIKey is JVLLLIIRUKOZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14-17(24)4-3-16(21(14)26)18(25)12-23-8-6-22(7-9-23)11-15-2-5-19-20(10-15)28-13-27-19/h2-5,10,24,26H,6-9,11-13H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone has a molecular weight of 384.43 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone is sourced from PubChem (CID 7198545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).