2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide

C21H24N6O4 — CID 43841197

IUPAC2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2N=C(/N=C(\N)Nc3cccc(C)c3)NC2=O)c(OC)c1
InChIInChI=1S/C21H24N6O4/c1-12-5-4-6-13(9-12)23-20(22)27-21-25-16(19(29)26-21)11-18(28)24-15-8-7-14(30-2)10-17(15)31-3/h4-10,16H,11H2,1-3H3,(H,24,28)(H4,22,23,25,26,27,29)
InChIKeyJODKJQOJYXOUSN-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.62
Rot. Bonds6

About 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide

2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 43841197) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID43841197
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2N=C(/N=C(\N)Nc3cccc(C)c3)NC2=O)c(OC)c1
InChIInChI=1S/C21H24N6O4/c1-12-5-4-6-13(9-12)23-20(22)27-21-25-16(19(29)26-21)11-18(28)24-15-8-7-14(30-2)10-17(15)31-3/h4-10,16H,11H2,1-3H3,(H,24,28)(H4,22,23,25,26,27,29)
InChIKeyJODKJQOJYXOUSN-UHFFFAOYSA-N
XLogP1.62
TPSA139.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 30465650
2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 43841284
2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-ethylphenyl)acetamide
CID 43841183
2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 43841162
2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dichlorophenyl)acetamide
CID 43841180
2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 43841157
2-[2-[(E)-[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 43841280
butyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate
CID 43841165
2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-methylphenyl)acetamide
CID 29158251
2-[(4R)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 30465671
2-[(4S)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 30465662
2-[2-[(E)-[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-bromophenyl)acetamide
CID 17228829

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide (CID 43841197) is 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CC2N=C(/N=C(\N)Nc3cccc(C)c3)NC2=O)c(OC)c1.
What is the InChIKey of 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is JODKJQOJYXOUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-12-5-4-6-13(9-12)23-20(22)27-21-25-16(19(29)26-21)11-18(28)24-15-8-7-14(30-2)10-17(15)31-3/h4-10,16H,11H2,1-3H3,(H,24,28)(H4,22,23,25,26,27,29).
What are the key properties of 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide?
2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 424.46 g/mol, XLogP of 1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 43841197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).