(5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1-methylimidazol-4-one

C13H15N3O3 — CID 5342252

IUPAC(5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1-methylimidazol-4-one
SMILESCOc1ccc(/C=C2/C(=O)N=C(N)N2C)cc1OC
InChIInChI=1S/C13H15N3O3/c1-16-9(12(17)15-13(16)14)6-8-4-5-10(18-2)11(7-8)19-3/h4-7H,1-3H3,(H2,14,15,17)/b9-6-
InChIKeyCZWAUTLDAMSCLA-TWGQIWQCSA-N
MW261.28 g/mol
LogP0.83
Rot. Bonds3

About (5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1-methylimidazol-4-one

(5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1-methylimidazol-4-one (PubChem CID 5342252) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1-methylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1-methylimidazol-4-one
PubChem CID5342252
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1-methylimidazol-4-one
SMILESCOc1ccc(/C=C2/C(=O)N=C(N)N2C)cc1OC
InChIInChI=1S/C13H15N3O3/c1-16-9(12(17)15-13(16)14)6-8-4-5-10(18-2)11(7-8)19-3/h4-7H,1-3H3,(H2,14,15,17)/b9-6-
InChIKeyCZWAUTLDAMSCLA-TWGQIWQCSA-N
XLogP0.83
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Leucettamine B
CID 10037501
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-methyliminoimidazolidin-4-one
CID 136486945
(5z)-5-(1,3-Benzodioxol-5-Ylmethylidene)-3-Methyl-2-(Propan-2-Ylamino)imidazol-4-One
CID 136086893
(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-3,5-dihydro-3-methyl-2-(propylamino)-4H-imidazol-4-one
CID 136026138
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-ethyliminoimidazolidin-4-one
CID 136033544
(4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one
CID 166823787
2-Imino-1-methyl-5-(2,4,5-trimethoxybenzylidene)-4-imidazolidinone
CID 9551956
(5Z)-5-((3,4-Dimethoxyphenyl)methylene)-2,4-imidazolidinedione
CID 2189796
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 2328549
polyandrocarpamine A
CID 135519301
(5Z)-2-(2-aminoethylimino)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazolidin-4-one
CID 135860183
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-butylimino-3-methylimidazolidin-4-one
CID 136025848

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1-methylimidazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1-methylimidazol-4-one (CID 5342252) is (5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1-methylimidazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1-methylimidazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1-methylimidazol-4-one is COc1ccc(/C=C2/C(=O)N=C(N)N2C)cc1OC.
What is the InChIKey of (5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1-methylimidazol-4-one?
The InChIKey is CZWAUTLDAMSCLA-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-16-9(12(17)15-13(16)14)6-8-4-5-10(18-2)11(7-8)19-3/h4-7H,1-3H3,(H2,14,15,17)/b9-6-.
What are the key properties of (5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1-methylimidazol-4-one?
(5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1-methylimidazol-4-one has a molecular weight of 261.28 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1-methylimidazol-4-one is sourced from PubChem (CID 5342252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).