butyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate

C24H28N6O4 — CID 43841165

IUPACbutyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CC2N=C(/N=C(\N)Nc3cccc(C)c3)NC2=O)cc1
InChIInChI=1S/C24H28N6O4/c1-3-4-12-34-22(33)16-8-10-17(11-9-16)26-20(31)14-19-21(32)29-24(28-19)30-23(25)27-18-7-5-6-15(2)13-18/h5-11,13,19H,3-4,12,14H2,1-2H3,(H,26,31)(H4,25,27,28,29,30,32)
InChIKeyPUAHORSTIOARJA-UHFFFAOYSA-N
MW464.53 g/mol
LogP2.56
Rot. Bonds8

About butyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate

butyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate (PubChem CID 43841165) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is butyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate
PubChem CID43841165
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Namebutyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CC2N=C(/N=C(\N)Nc3cccc(C)c3)NC2=O)cc1
InChIInChI=1S/C24H28N6O4/c1-3-4-12-34-22(33)16-8-10-17(11-9-16)26-20(31)14-19-21(32)29-24(28-19)30-23(25)27-18-7-5-6-15(2)13-18/h5-11,13,19H,3-4,12,14H2,1-2H3,(H,26,31)(H4,25,27,28,29,30,32)
InChIKeyPUAHORSTIOARJA-UHFFFAOYSA-N
XLogP2.56
TPSA147.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-ethylphenyl)acetamide
CID 43841183
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-(2,4-dimethoxyphenyl)acetamide
CID 43841197
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-(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-(4-bromophenyl)acetamide
CID 17228829
2-[(4R)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 30465671
butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732126
2-[2-[(E)-[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(3,5-dichlorophenyl)acetamide
CID 17228837
2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-methylphenyl)acetamide
CID 29158251

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate (CID 43841165) is butyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CC2N=C(/N=C(\N)Nc3cccc(C)c3)NC2=O)cc1.
What is the InChIKey of butyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate?
The InChIKey is PUAHORSTIOARJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-3-4-12-34-22(33)16-8-10-17(11-9-16)26-20(31)14-19-21(32)29-24(28-19)30-23(25)27-18-7-5-6-15(2)13-18/h5-11,13,19H,3-4,12,14H2,1-2H3,(H,26,31)(H4,25,27,28,29,30,32).
What are the key properties of butyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate?
butyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate has a molecular weight of 464.53 g/mol, XLogP of 2.56, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 43841165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).