N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide

C14H17N3O4 — CID 28507243

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)N1CCNCC1
InChIInChI=1S/C14H17N3O4/c18-13(14(19)17-5-3-15-4-6-17)16-8-10-1-2-11-12(7-10)21-9-20-11/h1-2,7,15H,3-6,8-9H2,(H,16,18)
InChIKeyIFUYANLOTSCKBD-UHFFFAOYSA-N
MW291.31 g/mol
LogP-0.54
Rot. Bonds2

About N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide (PubChem CID 28507243) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide
PubChem CID28507243
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)N1CCNCC1
InChIInChI=1S/C14H17N3O4/c18-13(14(19)17-5-3-15-4-6-17)16-8-10-1-2-11-12(7-10)21-9-20-11/h1-2,7,15H,3-6,8-9H2,(H,16,18)
InChIKeyIFUYANLOTSCKBD-UHFFFAOYSA-N
XLogP-0.54
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]piperidine-4-carboxamide
CID 44902165
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108508619
N-[[3-(aminomethyl)phenyl]methyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
CID 108519066
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide
CID 58348844
N-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51083402
1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one
CID 82302670
N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43144985
2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392274
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide (CID 28507243) is N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)N1CCNCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide?
The InChIKey is IFUYANLOTSCKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-13(14(19)17-5-3-15-4-6-17)16-8-10-1-2-11-12(7-10)21-9-20-11/h1-2,7,15H,3-6,8-9H2,(H,16,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide has a molecular weight of 291.31 g/mol, XLogP of -0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide is sourced from PubChem (CID 28507243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).