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

C18H20N2O4 — CID 897932

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(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
InChIKeyRGMPZENULCXXCI-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.27
Rot. Bonds3

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 897932) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone
PubChem CID897932
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(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
InChIKeyRGMPZENULCXXCI-UHFFFAOYSA-N
XLogP2.27
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone (CID 897932) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)o1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is RGMPZENULCXXCI-UHFFFAOYSA-N. 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.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 328.37 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 897932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).