1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpiperazine-2,5-dione

C14H17N3O4 — CID 79936425

IUPAC1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpiperazine-2,5-dione
SMILESCN1CC(=O)N(Cc2cc(N)cc3c2OCOC3)CC1=O
InChIInChI=1S/C14H17N3O4/c1-16-5-13(19)17(6-12(16)18)4-9-2-11(15)3-10-7-20-8-21-14(9)10/h2-3H,4-8,15H2,1H3
InChIKeyJXSFYNOWHPUMNV-UHFFFAOYSA-N
MW291.31 g/mol
LogP-0.06
Rot. Bonds2

About 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpiperazine-2,5-dione

1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpiperazine-2,5-dione (PubChem CID 79936425) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpiperazine-2,5-dione
PubChem CID79936425
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpiperazine-2,5-dione
SMILESCN1CC(=O)N(Cc2cc(N)cc3c2OCOC3)CC1=O
InChIInChI=1S/C14H17N3O4/c1-16-5-13(19)17(6-12(16)18)4-9-2-11(15)3-10-7-20-8-21-14(9)10/h2-3H,4-8,15H2,1H3
InChIKeyJXSFYNOWHPUMNV-UHFFFAOYSA-N
XLogP-0.06
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpiperazine-2,5-dione (CID 79936425) is 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpiperazine-2,5-dione is CN1CC(=O)N(Cc2cc(N)cc3c2OCOC3)CC1=O.
What is the InChIKey of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpiperazine-2,5-dione?
The InChIKey is JXSFYNOWHPUMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-16-5-13(19)17(6-12(16)18)4-9-2-11(15)3-10-7-20-8-21-14(9)10/h2-3H,4-8,15H2,1H3.
What are the key properties of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpiperazine-2,5-dione?
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpiperazine-2,5-dione has a molecular weight of 291.31 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpiperazine-2,5-dione is sourced from PubChem (CID 79936425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).