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

C20H20N6O4 — CID 43841243

IUPAC2-[2-[(E)-[amino-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCc1ccccc1N/C(N)=N/C1=NC(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)N1
InChIInChI=1S/C20H20N6O4/c1-11-4-2-3-5-13(11)23-19(21)26-20-24-14(18(28)25-20)9-17(27)22-12-6-7-15-16(8-12)30-10-29-15/h2-8,14H,9-10H2,1H3,(H,22,27)(H4,21,23,24,25,26,28)
InChIKeyXPZYIQJPZOOXBO-UHFFFAOYSA-N
MW408.42 g/mol
LogP1.33
Rot. Bonds4

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

2-[2-[(E)-[amino-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 43841243) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[2-[(E)-[amino-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[2-[(E)-[amino-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID43841243
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name2-[2-[(E)-[amino-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCc1ccccc1N/C(N)=N/C1=NC(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)N1
InChIInChI=1S/C20H20N6O4/c1-11-4-2-3-5-13(11)23-19(21)26-20-24-14(18(28)25-20)9-17(27)22-12-6-7-15-16(8-12)30-10-29-15/h2-8,14H,9-10H2,1H3,(H,22,27)(H4,21,23,24,25,26,28)
InChIKeyXPZYIQJPZOOXBO-UHFFFAOYSA-N
XLogP1.33
TPSA139.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 51.33
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-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 30465582
2-[(4R)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 30465671
2-[2-[(E)-[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(3,5-dichlorophenyl)acetamide
CID 17228837
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-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 43841256
2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 30465650
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 6495547
N-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide
CID 52934129
N-(1,3-benzodioxol-5-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 729929
N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methylanilino)acetamide
CID 26439030
N-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 154777200
2-(2-amino-4-oxo-1,3-thiazol-5-yl)-N-(1,3-benzodioxol-5-yl)acetamide
CID 2897686

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[amino-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[2-[(E)-[amino-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(1,3-benzodioxol-5-yl)acetamide (CID 43841243) is 2-[2-[(E)-[amino-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[2-[(E)-[amino-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[2-[(E)-[amino-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(1,3-benzodioxol-5-yl)acetamide is Cc1ccccc1N/C(N)=N/C1=NC(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)N1.
What is the InChIKey of 2-[2-[(E)-[amino-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is XPZYIQJPZOOXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-11-4-2-3-5-13(11)23-19(21)26-20-24-14(18(28)25-20)9-17(27)22-12-6-7-15-16(8-12)30-10-29-15/h2-8,14H,9-10H2,1H3,(H,22,27)(H4,21,23,24,25,26,28).
What are the key properties of 2-[2-[(E)-[amino-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
2-[2-[(E)-[amino-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 408.42 g/mol, XLogP of 1.33, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[amino-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 43841243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).