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

C26H27N2O4+ — CID 2530849

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone
SMILESO=C(COc1ccccc1-c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H26N2O4/c29-26(18-30-23-9-5-4-8-22(23)21-6-2-1-3-7-21)28-14-12-27(13-15-28)17-20-10-11-24-25(16-20)32-19-31-24/h1-11,16H,12-15,17-19H2/p+1
InChIKeyIDQGRYVWDHOUTK-UHFFFAOYSA-O
MW431.51 g/mol
LogP2.39
Rot. Bonds6

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

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone (PubChem CID 2530849) has the molecular formula C26H27N2O4+ and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone
PubChem CID2530849
Molecular FormulaC26H27N2O4+
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone
SMILESO=C(COc1ccccc1-c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H26N2O4/c29-26(18-30-23-9-5-4-8-22(23)21-6-2-1-3-7-21)28-14-12-27(13-15-28)17-20-10-11-24-25(16-20)32-19-31-24/h1-11,16H,12-15,17-19H2/p+1
InChIKeyIDQGRYVWDHOUTK-UHFFFAOYSA-O
XLogP2.39
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9180755
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone
CID 8754184
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone
CID 140911943
1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate
CID 8766460
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone
CID 140911670
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346761
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid
CID 140911842
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone
CID 2328945
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-[3-(trifluoromethoxy)phenyl]phenoxy]ethanone
CID 140911687
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2010985

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone (CID 2530849) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone is O=C(COc1ccccc1-c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone?
The InChIKey is IDQGRYVWDHOUTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N2O4/c29-26(18-30-23-9-5-4-8-22(23)21-6-2-1-3-7-21)28-14-12-27(13-15-28)17-20-10-11-24-25(16-20)32-19-31-24/h1-11,16H,12-15,17-19H2/p+1.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone has a molecular weight of 431.51 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone is sourced from PubChem (CID 2530849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).