(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(2,6-dimethylmorpholin-4-yl)-1H-imidazol-5-one

C17H19N3O4 — CID 135472876

IUPAC(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(2,6-dimethylmorpholin-4-yl)-1H-imidazol-5-one
SMILESCC1CN(C2=N/C(=C/c3ccc4c(c3)OCO4)C(=O)N2)CC(C)O1
InChIInChI=1S/C17H19N3O4/c1-10-7-20(8-11(2)24-10)17-18-13(16(21)19-17)5-12-3-4-14-15(6-12)23-9-22-14/h3-6,10-11H,7-9H2,1-2H3,(H,18,19,21)/b13-5+
InChIKeyLGJUCTFKIRPRHL-WLRTZDKTSA-N
MW329.36 g/mol
LogP1.35
Rot. Bonds1

About (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(2,6-dimethylmorpholin-4-yl)-1H-imidazol-5-one

(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(2,6-dimethylmorpholin-4-yl)-1H-imidazol-5-one (PubChem CID 135472876) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(2,6-dimethylmorpholin-4-yl)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(2,6-dimethylmorpholin-4-yl)-1H-imidazol-5-one
PubChem CID135472876
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(2,6-dimethylmorpholin-4-yl)-1H-imidazol-5-one
SMILESCC1CN(C2=N/C(=C/c3ccc4c(c3)OCO4)C(=O)N2)CC(C)O1
InChIInChI=1S/C17H19N3O4/c1-10-7-20(8-11(2)24-10)17-18-13(16(21)19-17)5-12-3-4-14-15(6-12)23-9-22-14/h3-6,10-11H,7-9H2,1-2H3,(H,18,19,21)/b13-5+
InChIKeyLGJUCTFKIRPRHL-WLRTZDKTSA-N
XLogP1.35
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(2,6-dimethylmorpholin-4-yl)-1H-imidazol-5-one?
The IUPAC name of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(2,6-dimethylmorpholin-4-yl)-1H-imidazol-5-one (CID 135472876) is (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(2,6-dimethylmorpholin-4-yl)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(2,6-dimethylmorpholin-4-yl)-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(2,6-dimethylmorpholin-4-yl)-1H-imidazol-5-one is CC1CN(C2=N/C(=C/c3ccc4c(c3)OCO4)C(=O)N2)CC(C)O1.
What is the InChIKey of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(2,6-dimethylmorpholin-4-yl)-1H-imidazol-5-one?
The InChIKey is LGJUCTFKIRPRHL-WLRTZDKTSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-10-7-20(8-11(2)24-10)17-18-13(16(21)19-17)5-12-3-4-14-15(6-12)23-9-22-14/h3-6,10-11H,7-9H2,1-2H3,(H,18,19,21)/b13-5+.
What are the key properties of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(2,6-dimethylmorpholin-4-yl)-1H-imidazol-5-one?
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(2,6-dimethylmorpholin-4-yl)-1H-imidazol-5-one has a molecular weight of 329.36 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(2,6-dimethylmorpholin-4-yl)-1H-imidazol-5-one is sourced from PubChem (CID 135472876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).