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

C26H25N3O4 — CID 4126477

IUPAC[2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
SMILESCC(=NNC(=O)C(=O)Nc1ccc(C)c(C)c1)c1ccccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C26H25N3O4/c1-16-8-7-9-20(14-16)26(32)33-23-11-6-5-10-22(23)19(4)28-29-25(31)24(30)27-21-13-12-17(2)18(3)15-21/h5-15H,1-4H3,(H,27,30)(H,29,31)
InChIKeyHIRWBTPXLSYLDY-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.31
Rot. Bonds5

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

[2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate (PubChem CID 4126477) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is [2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
PubChem CID4126477
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name[2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
SMILESCC(=NNC(=O)C(=O)Nc1ccc(C)c(C)c1)c1ccccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C26H25N3O4/c1-16-8-7-9-20(14-16)26(32)33-23-11-6-5-10-22(23)19(4)28-29-25(31)24(30)27-21-13-12-17(2)18(3)15-21/h5-15H,1-4H3,(H,27,30)(H,29,31)
InChIKeyHIRWBTPXLSYLDY-UHFFFAOYSA-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'}

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Related Compounds

[2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 4547171
methyl 2-[[2-[2-[1-[2-(3-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5108358
[2-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4111127
[4-[N-[[2-(4-bromoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methylbenzoate
CID 4059758
[2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4536105
[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 4085294
[2-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate
CID 4143621
[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 19661490
[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659512
[4-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate
CID 4149148
[4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 3322567
N-(3,4-dimethylphenyl)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]oxamide
CID 135659478

Frequently Asked Questions

What is the IUPAC name of [2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate?
The IUPAC name of [2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate (CID 4126477) is [2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate is CC(=NNC(=O)C(=O)Nc1ccc(C)c(C)c1)c1ccccc1OC(=O)c1cccc(C)c1.
What is the InChIKey of [2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate?
The InChIKey is HIRWBTPXLSYLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-16-8-7-9-20(14-16)26(32)33-23-11-6-5-10-22(23)19(4)28-29-25(31)24(30)27-21-13-12-17(2)18(3)15-21/h5-15H,1-4H3,(H,27,30)(H,29,31).
What are the key properties of [2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate?
[2-[N-[[2-(3,4-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 [2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 4126477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).