1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3-ethylimidazol-2-one

C14H17N3O3 — CID 80578970

IUPAC1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3-ethylimidazol-2-one
SMILESCCn1ccn(Cc2cc(N)cc3c2OCOC3)c1=O
InChIInChI=1S/C14H17N3O3/c1-2-16-3-4-17(14(16)18)7-10-5-12(15)6-11-8-19-9-20-13(10)11/h3-6H,2,7-9,15H2,1H3
InChIKeyOUWXNEMRMCEBDZ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.17
Rot. Bonds3

About 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3-ethylimidazol-2-one

1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3-ethylimidazol-2-one (PubChem CID 80578970) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3-ethylimidazol-2-one.

Molecular Properties

Compound Name1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3-ethylimidazol-2-one
PubChem CID80578970
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3-ethylimidazol-2-one
SMILESCCn1ccn(Cc2cc(N)cc3c2OCOC3)c1=O
InChIInChI=1S/C14H17N3O3/c1-2-16-3-4-17(14(16)18)7-10-5-12(15)6-11-8-19-9-20-13(10)11/h3-6H,2,7-9,15H2,1H3
InChIKeyOUWXNEMRMCEBDZ-UHFFFAOYSA-N
XLogP1.17
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-3-ethylimidazol-2-one?
The IUPAC name of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3-ethylimidazol-2-one (CID 80578970) is 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3-ethylimidazol-2-one.
What is the SMILES notation for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3-ethylimidazol-2-one?
The canonical SMILES for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3-ethylimidazol-2-one is CCn1ccn(Cc2cc(N)cc3c2OCOC3)c1=O.
What is the InChIKey of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3-ethylimidazol-2-one?
The InChIKey is OUWXNEMRMCEBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-16-3-4-17(14(16)18)7-10-5-12(15)6-11-8-19-9-20-13(10)11/h3-6H,2,7-9,15H2,1H3.
What are the key properties of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3-ethylimidazol-2-one?
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3-ethylimidazol-2-one has a molecular weight of 275.31 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3-ethylimidazol-2-one is sourced from PubChem (CID 80578970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).