1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone

C16H18N4O3 — CID 120878288

IUPAC1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
SMILESCn1ccnc1C1CNCCN1C(=O)c1cccc2c1OCO2
InChIInChI=1S/C16H18N4O3/c1-19-7-6-18-15(19)12-9-17-5-8-20(12)16(21)11-3-2-4-13-14(11)23-10-22-13/h2-4,6-7,12,17H,5,8-10H2,1H3
InChIKeyLPXOBCJGFZBJNA-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.94
Rot. Bonds2

About 1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone

1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone (PubChem CID 120878288) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
PubChem CID120878288
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
SMILESCn1ccnc1C1CNCCN1C(=O)c1cccc2c1OCO2
InChIInChI=1S/C16H18N4O3/c1-19-7-6-18-15(19)12-9-17-5-8-20(12)16(21)11-3-2-4-13-14(11)23-10-22-13/h2-4,6-7,12,17H,5,8-10H2,1H3
InChIKeyLPXOBCJGFZBJNA-UHFFFAOYSA-N
XLogP0.94
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone (CID 120878288) is 1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone is Cn1ccnc1C1CNCCN1C(=O)c1cccc2c1OCO2.
What is the InChIKey of 1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is LPXOBCJGFZBJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-19-7-6-18-15(19)12-9-17-5-8-20(12)16(21)11-3-2-4-13-14(11)23-10-22-13/h2-4,6-7,12,17H,5,8-10H2,1H3.
What are the key properties of 1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone?
1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 314.35 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 120878288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).