2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone

C18H19N3O4 — CID 91788683

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCN(C(=O)c2cccc3c2OCCO3)CC1
InChIInChI=1S/C18H19N3O4/c22-17(13-3-1-5-15-16(13)25-12-11-24-15)20-7-9-21(10-8-20)18(23)14-4-2-6-19-14/h1-6,19H,7-12H2
InChIKeyOCRUGNAIOZYUBF-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.38
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 91788683) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
PubChem CID91788683
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCN(C(=O)c2cccc3c2OCCO3)CC1
InChIInChI=1S/C18H19N3O4/c22-17(13-3-1-5-15-16(13)25-12-11-24-15)20-7-9-21(10-8-20)18(23)14-4-2-6-19-14/h1-6,19H,7-12H2
InChIKeyOCRUGNAIOZYUBF-UHFFFAOYSA-N
XLogP1.38
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone (CID 91788683) is 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone is O=C(c1ccc[nH]1)N1CCN(C(=O)c2cccc3c2OCCO3)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is OCRUGNAIOZYUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-17(13-3-1-5-15-16(13)25-12-11-24-15)20-7-9-21(10-8-20)18(23)14-4-2-6-19-14/h1-6,19H,7-12H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 341.37 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 91788683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).