(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one

C19H17N3O4 — CID 53309118

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one
SMILESCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
InChIInChI=1S/C19H17N3O4/c1-22-18(23)15(9-12-3-8-16-17(10-12)26-11-25-16)21-19(22)20-13-4-6-14(24-2)7-5-13/h3-10H,11H2,1-2H3,(H,20,21)/b15-9-
InChIKeyOZGASTZOHHWYOH-DHDCSXOGSA-N
MW351.36 g/mol
LogP2.70
Rot. Bonds3

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one (PubChem CID 53309118) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one
PubChem CID53309118
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one
SMILESCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
InChIInChI=1S/C19H17N3O4/c1-22-18(23)15(9-12-3-8-16-17(10-12)26-11-25-16)21-19(22)20-13-4-6-14(24-2)7-5-13/h3-10H,11H2,1-2H3,(H,20,21)/b15-9-
InChIKeyOZGASTZOHHWYOH-DHDCSXOGSA-N
XLogP2.70
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.70
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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Related Compounds

((5Z)5-(1,3-benzodioxol-5-yl)methylene-2-phenylamino-3,5-dihydro-4H-imidazol-4-one)
CID 135398522
Hqv4NK9ucs
CID 136234578
(5Z)-5-{[(1,3-benzodioxol-5-ylmethyl)amino]methylidene}-6-hydroxy-3-(4-methoxyphenyl)pyrimidine-2,4(3H,5H)-dione
CID 1995661
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide
CID 675027
(4Z)-2-(1,3-benzodioxol-5-ylamino)-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one
CID 136025994
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-hydroxyanilino)-1H-imidazol-5-one
CID 136033546
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(N-methylanilino)-1H-imidazol-5-one
CID 156484018
3-Benzo[1,3]dioxol-5-ylmethyl-2-(2-ethyl-phenylamino)-3,5-dihydro-imidazol-4-one
CID 645857
3-Benzo[1,3]dioxol-5-ylmethyl-2-(2,4-dimethyl-phenylamino)-3,5-dihydro-imidazol-4-one
CID 650194
3-Benzo[1,3]dioxol-5-ylmethyl-2-(4-ethyl-phenylamino)-3,5-dihydro-imidazol-4-one
CID 656015
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)urea
CID 894681
3-Benzo[1,3]dioxol-5-ylmethyl-2-(2-chloro-phenylamino)-3,5-dihydro-imidazol-4-one
CID 1454489

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one (CID 53309118) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one is COc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one?
The InChIKey is OZGASTZOHHWYOH-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-22-18(23)15(9-12-3-8-16-17(10-12)26-11-25-16)21-19(22)20-13-4-6-14(24-2)7-5-13/h3-10H,11H2,1-2H3,(H,20,21)/b15-9-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one has a molecular weight of 351.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one is sourced from PubChem (CID 53309118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).