1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone

C26H29N2O5+ — CID 2328945

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone
SMILESO=C(COc1ccc2oc3c(c2c1)CCCC3)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H28N2O5/c29-26(16-30-19-6-8-23-21(14-19)20-3-1-2-4-22(20)33-23)28-11-9-27(10-12-28)15-18-5-7-24-25(13-18)32-17-31-24/h5-8,13-14H,1-4,9-12,15-17H2/p+1
InChIKeyFHCCVUVRMLGWKL-UHFFFAOYSA-O
MW449.53 g/mol
LogP2.35
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone (PubChem CID 2328945) has the molecular formula C26H29N2O5+ and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone
PubChem CID2328945
Molecular FormulaC26H29N2O5+
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone
SMILESO=C(COc1ccc2oc3c(c2c1)CCCC3)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H28N2O5/c29-26(16-30-19-6-8-23-21(14-19)20-3-1-2-4-22(20)33-23)28-11-9-27(10-12-28)15-18-5-7-24-25(13-18)32-17-31-24/h5-8,13-14H,1-4,9-12,15-17H2/p+1
InChIKeyFHCCVUVRMLGWKL-UHFFFAOYSA-O
XLogP2.35
TPSA65.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone with MolForge

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Related Compounds

1-(4-pyridin-4-ylpiperazin-1-yl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone
CID 9048368
1-[4-(2-methoxyethyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone
CID 86913342
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone
CID 2530849
2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
CID 6458739
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 31155237
N,N-dimethyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 46652492
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2010985
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone
CID 16549718
2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 86957677
methyl 2-[4-[2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetyl]oxyphenyl]acetate
CID 8868175
N-(3-pyrrolidin-1-ium-1-ylpropyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 9050377

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone (CID 2328945) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone is O=C(COc1ccc2oc3c(c2c1)CCCC3)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone?
The InChIKey is FHCCVUVRMLGWKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N2O5/c29-26(16-30-19-6-8-23-21(14-19)20-3-1-2-4-22(20)33-23)28-11-9-27(10-12-28)15-18-5-7-24-25(13-18)32-17-31-24/h5-8,13-14H,1-4,9-12,15-17H2/p+1.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone has a molecular weight of 449.53 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone is sourced from PubChem (CID 2328945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).