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

C26H24ClN3O5 — CID 3322567

IUPAC[4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
SMILESCOc1cc(C(C)=NNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C26H24ClN3O5/c1-15-7-5-6-8-20(15)26(33)35-22-12-10-18(13-23(22)34-4)17(3)29-30-25(32)24(31)28-19-11-9-16(2)21(27)14-19/h5-14H,1-4H3,(H,28,31)(H,30,32)
InChIKeyOJSWPUWHCGNEHT-UHFFFAOYSA-N
MW493.95 g/mol
LogP4.66
Rot. Bonds6

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

[4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate (PubChem CID 3322567) has the molecular formula C26H24ClN3O5 and a molecular weight of 493.95 g/mol. Its IUPAC name is [4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
PubChem CID3322567
Molecular FormulaC26H24ClN3O5
Molecular Weight493.95 g/mol
Exact Mass493.14
IUPAC Name[4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
SMILESCOc1cc(C(C)=NNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C26H24ClN3O5/c1-15-7-5-6-8-20(15)26(33)35-22-12-10-18(13-23(22)34-4)17(3)29-30-25(32)24(31)28-19-11-9-16(2)21(27)14-19/h5-14H,1-4H3,(H,28,31)(H,30,32)
InChIKeyOJSWPUWHCGNEHT-UHFFFAOYSA-N
XLogP4.66
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661579
N-(3-chloro-4-methylphenyl)-N'-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide
CID 135554180
N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide
CID 19659943
[4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661363
[4-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661612
[4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 19660760
[4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5060456
N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide
CID 19661726
N-(4-chlorophenyl)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 19661284
[4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 3335730
[4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4624743
[4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19661211

Frequently Asked Questions

What is the IUPAC name of [4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate?
The IUPAC name of [4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate (CID 3322567) is [4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate.
What is the SMILES notation for [4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate?
The canonical SMILES for [4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate is COc1cc(C(C)=NNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)ccc1OC(=O)c1ccccc1C.
What is the InChIKey of [4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate?
The InChIKey is OJSWPUWHCGNEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O5/c1-15-7-5-6-8-20(15)26(33)35-22-12-10-18(13-23(22)34-4)17(3)29-30-25(32)24(31)28-19-11-9-16(2)21(27)14-19/h5-14H,1-4H3,(H,28,31)(H,30,32).
What are the key properties of [4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate?
[4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate has a molecular weight of 493.95 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate is sourced from PubChem (CID 3322567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).