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

C18H21N2O4+ — CID 4746192

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)o1
InChIInChI=1S/C18H20N2O4/c1-13-2-4-16(24-13)18(21)20-8-6-19(7-9-20)11-14-3-5-15-17(10-14)23-12-22-15/h2-5,10H,6-9,11-12H2,1H3/p+1
InChIKeyRGMPZENULCXXCI-UHFFFAOYSA-O
MW329.38 g/mol
LogP0.86
Rot. Bonds3

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 4746192) has the molecular formula C18H21N2O4+ and a molecular weight of 329.38 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
PubChem CID4746192
Molecular FormulaC18H21N2O4+
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)o1
InChIInChI=1S/C18H20N2O4/c1-13-2-4-16(24-13)18(21)20-8-6-19(7-9-20)11-14-3-5-15-17(10-14)23-12-22-15/h2-5,10H,6-9,11-12H2,1H3/p+1
InChIKeyRGMPZENULCXXCI-UHFFFAOYSA-O
XLogP0.86
TPSA56.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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]-(1,2-oxazol-5-yl)methanone
CID 9284556
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-tert-butylphenyl)methanone
CID 7297614
[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]-(4-propan-2-ylphenyl)methanone
CID 4748705
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 3318786
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 8779123
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 7860790
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 2474519
4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide
CID 4742430
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one
CID 2541056

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone (CID 4746192) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)o1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is RGMPZENULCXXCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N2O4/c1-13-2-4-16(24-13)18(21)20-8-6-19(7-9-20)11-14-3-5-15-17(10-14)23-12-22-15/h2-5,10H,6-9,11-12H2,1H3/p+1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 329.38 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 4746192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).