[4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate

C26H25N3O4 — CID 19658161

IUPAC[4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
SMILESC/C(=N\NC(=O)C(=O)Nc1ccc(C)cc1C)c1ccc(OC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C26H25N3O4/c1-16-6-5-7-21(15-16)26(32)33-22-11-9-20(10-12-22)19(4)28-29-25(31)24(30)27-23-13-8-17(2)14-18(23)3/h5-15H,1-4H3,(H,27,30)(H,29,31)/b28-19+
InChIKeyKRUJHRMIOJJXJN-TURZUDJPSA-N
MW443.50 g/mol
LogP4.31
Rot. Bonds5

About [4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate

[4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate (PubChem CID 19658161) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is [4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
PubChem CID19658161
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name[4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
SMILESC/C(=N\NC(=O)C(=O)Nc1ccc(C)cc1C)c1ccc(OC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C26H25N3O4/c1-16-6-5-7-21(15-16)26(32)33-22-11-9-20(10-12-22)19(4)28-29-25(31)24(30)27-23-13-8-17(2)14-18(23)3/h5-15H,1-4H3,(H,27,30)(H,29,31)/b28-19+
InChIKeyKRUJHRMIOJJXJN-TURZUDJPSA-N
XLogP4.31
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 19661419
N'-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethylideneamino]-N-(2,4-dimethylphenyl)oxamide
CID 19659382
[4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
CID 19658334
N-(2,4-dimethylphenyl)-N'-[1-(4-nitrophenyl)ethylideneamino]oxamide
CID 4115842
[4-[(E)-[[2-(2,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 19661026
(4-acetylphenyl) 3-methylbenzoate
CID 795319
[2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4536105
[4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
CID 5051283
[4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4217783
[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 19660784
[4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 19659876
[4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
CID 19661532

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate (CID 19658161) is [4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate is C/C(=N\NC(=O)C(=O)Nc1ccc(C)cc1C)c1ccc(OC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of [4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate?
The InChIKey is KRUJHRMIOJJXJN-TURZUDJPSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-16-6-5-7-21(15-16)26(32)33-22-11-9-20(10-12-22)19(4)28-29-25(31)24(30)27-23-13-8-17(2)14-18(23)3/h5-15H,1-4H3,(H,27,30)(H,29,31)/b28-19+.
What are the key properties of [4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate?
[4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate has a molecular weight of 443.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 19658161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).