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

C19H19N3O4 — CID 119944182

IUPAC[4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESNc1ccccc1C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H19N3O4/c20-15-4-2-1-3-14(15)19(24)22-9-7-21(8-10-22)18(23)13-5-6-16-17(11-13)26-12-25-16/h1-6,11H,7-10,12,20H2
InChIKeyXDFITSBIRRTXOC-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.60
Rot. Bonds2

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

[4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 119944182) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is [4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID119944182
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name[4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESNc1ccccc1C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H19N3O4/c20-15-4-2-1-3-14(15)19(24)22-9-7-21(8-10-22)18(23)13-5-6-16-17(11-13)26-12-25-16/h1-6,11H,7-10,12,20H2
InChIKeyXDFITSBIRRTXOC-UHFFFAOYSA-N
XLogP1.60
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108536588
(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119703471
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 108548020
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 36886354

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone (CID 119944182) is [4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone is Nc1ccccc1C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is XDFITSBIRRTXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c20-15-4-2-1-3-14(15)19(24)22-9-7-21(8-10-22)18(23)13-5-6-16-17(11-13)26-12-25-16/h1-6,11H,7-10,12,20H2.
What are the key properties of [4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
[4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 353.38 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 119944182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).