[2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate

C24H19Cl2N3O4 — CID 4638666

IUPAC[2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate
SMILESCC(=NNC(=O)C(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1OC(=O)c1ccccc1C
InChIInChI=1S/C24H19Cl2N3O4/c1-14-7-3-4-8-17(14)24(32)33-21-10-6-5-9-18(21)15(2)28-29-23(31)22(30)27-20-13-16(25)11-12-19(20)26/h3-13H,1-2H3,(H,27,30)(H,29,31)
InChIKeyGEKOLYQPYDPSDJ-UHFFFAOYSA-N
MW484.34 g/mol
LogP5.00
Rot. Bonds5

About [2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate

[2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate (PubChem CID 4638666) has the molecular formula C24H19Cl2N3O4 and a molecular weight of 484.34 g/mol. Its IUPAC name is [2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate
PubChem CID4638666
Molecular FormulaC24H19Cl2N3O4
Molecular Weight484.34 g/mol
Exact Mass483.08
IUPAC Name[2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate
SMILESCC(=NNC(=O)C(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1OC(=O)c1ccccc1C
InChIInChI=1S/C24H19Cl2N3O4/c1-14-7-3-4-8-17(14)24(32)33-21-10-6-5-9-18(21)15(2)28-29-23(31)22(30)27-20-13-16(25)11-12-19(20)26/h3-13H,1-2H3,(H,27,30)(H,29,31)
InChIKeyGEKOLYQPYDPSDJ-UHFFFAOYSA-N
XLogP5.00
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 55.00
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

[2-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 19660263
[4-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 5105772
[2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4536105
[4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661579
[2-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4111127
[2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate
CID 19658755
[2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 19661185
[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659512
[2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate
CID 3407616
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4583461
N-(2,5-dichlorophenyl)-N'-[1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 4097302
[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 4085294

Frequently Asked Questions

What is the IUPAC name of [2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate?
The IUPAC name of [2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate (CID 4638666) is [2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate is CC(=NNC(=O)C(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1OC(=O)c1ccccc1C.
What is the InChIKey of [2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate?
The InChIKey is GEKOLYQPYDPSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O4/c1-14-7-3-4-8-17(14)24(32)33-21-10-6-5-9-18(21)15(2)28-29-23(31)22(30)27-20-13-16(25)11-12-19(20)26/h3-13H,1-2H3,(H,27,30)(H,29,31).
What are the key properties of [2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate?
[2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate has a molecular weight of 484.34 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 4638666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).