[4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate

C25H22ClN3O4 — CID 19659876

IUPAC[4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
SMILESC/C(=N\NC(=O)C(=O)Nc1cc(C)cc(C)c1)c1ccc(OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H22ClN3O4/c1-15-12-16(2)14-19(13-15)27-23(30)24(31)29-28-17(3)18-8-10-20(11-9-18)33-25(32)21-6-4-5-7-22(21)26/h4-14H,1-3H3,(H,27,30)(H,29,31)/b28-17+
InChIKeyXHFBKOGMHMJJKW-OGLMXYFKSA-N
MW463.92 g/mol
LogP4.65
Rot. Bonds5

About [4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate

[4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate (PubChem CID 19659876) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is [4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
PubChem CID19659876
Molecular FormulaC25H22ClN3O4
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC Name[4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
SMILESC/C(=N\NC(=O)C(=O)Nc1cc(C)cc(C)c1)c1ccc(OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H22ClN3O4/c1-15-12-16(2)14-19(13-15)27-23(30)24(31)29-28-17(3)18-8-10-20(11-9-18)33-25(32)21-6-4-5-7-22(21)26/h4-14H,1-3H3,(H,27,30)(H,29,31)/b28-17+
InChIKeyXHFBKOGMHMJJKW-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

[4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4217783
[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] 2-bromobenzoate
CID 19659106
[4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
CID 19658334
[4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4140531
[2-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4111127
[4-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate
CID 4149148
methyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19661168
[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 19660784
[2-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate
CID 4143621
[4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659120
[4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
CID 5051283

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate (CID 19659876) is [4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate is C/C(=N\NC(=O)C(=O)Nc1cc(C)cc(C)c1)c1ccc(OC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of [4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate?
The InChIKey is XHFBKOGMHMJJKW-OGLMXYFKSA-N. The full InChI is InChI=1S/C25H22ClN3O4/c1-15-12-16(2)14-19(13-15)27-23(30)24(31)29-28-17(3)18-8-10-20(11-9-18)33-25(32)21-6-4-5-7-22(21)26/h4-14H,1-3H3,(H,27,30)(H,29,31)/b28-17+.
What are the key properties of [4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate?
[4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate 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-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 19659876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).