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

C25H22ClN3O4 — CID 19658334

IUPAC[4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
SMILESC/C(=N\NC(=O)C(=O)Nc1cccc(Cl)c1C)c1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H22ClN3O4/c1-15-7-9-19(10-8-15)25(32)33-20-13-11-18(12-14-20)17(3)28-29-24(31)23(30)27-22-6-4-5-21(26)16(22)2/h4-14H,1-3H3,(H,27,30)(H,29,31)/b28-17+
InChIKeyYITORUDIPBFBSL-OGLMXYFKSA-N
MW463.92 g/mol
LogP4.65
Rot. Bonds5

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

[4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate (PubChem CID 19658334) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is [4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
PubChem CID19658334
Molecular FormulaC25H22ClN3O4
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC Name[4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
SMILESC/C(=N\NC(=O)C(=O)Nc1cccc(Cl)c1C)c1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H22ClN3O4/c1-15-7-9-19(10-8-15)25(32)33-20-13-11-18(12-14-20)17(3)28-29-24(31)23(30)27-22-6-4-5-21(26)16(22)2/h4-14H,1-3H3,(H,27,30)(H,29,31)/b28-17+
InChIKeyYITORUDIPBFBSL-OGLMXYFKSA-N
XLogP4.65
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 54.65
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'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-N'-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]oxamide
CID 5105677
[4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
CID 19658161
[4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 19659876
[4-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 19661419
[2-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 19660263
[4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
CID 5051283
[4-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 5105772
[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 19660784
[4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4140531
N'-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethylideneamino]-N-(2,4-dimethylphenyl)oxamide
CID 19659382
[4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659120
N,N'-bis[1-(4-methylphenyl)ethylideneamino]oxamide
CID 2831844

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate (CID 19658334) is [4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate is C/C(=N\NC(=O)C(=O)Nc1cccc(Cl)c1C)c1ccc(OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate?
The InChIKey is YITORUDIPBFBSL-OGLMXYFKSA-N. The full InChI is InChI=1S/C25H22ClN3O4/c1-15-7-9-19(10-8-15)25(32)33-20-13-11-18(12-14-20)17(3)28-29-24(31)23(30)27-22-6-4-5-21(26)16(22)2/h4-14H,1-3H3,(H,27,30)(H,29,31)/b28-17+.
What are the key properties of [4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate?
[4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate has a molecular weight of 463.92 g/mol, XLogP of 4.65, 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-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 19658334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).