[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate

C24H21N3O5 — CID 4085294

IUPAC[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
SMILESCOc1ccccc1NC(=O)C(=O)NN=C(C)c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C24H21N3O5/c1-16(26-27-23(29)22(28)25-19-13-7-9-15-21(19)31-2)18-12-6-8-14-20(18)32-24(30)17-10-4-3-5-11-17/h3-15H,1-2H3,(H,25,28)(H,27,29)
InChIKeyVQASZXRBLSNOOC-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.39
Rot. Bonds6

About [2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate

[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate (PubChem CID 4085294) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is [2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
PubChem CID4085294
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
SMILESCOc1ccccc1NC(=O)C(=O)NN=C(C)c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C24H21N3O5/c1-16(26-27-23(29)22(28)25-19-13-7-9-15-21(19)31-2)18-12-6-8-14-20(18)32-24(30)17-10-4-3-5-11-17/h3-15H,1-2H3,(H,25,28)(H,27,29)
InChIKeyVQASZXRBLSNOOC-UHFFFAOYSA-N
XLogP3.39
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.39
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

[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4168814
[2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4536105
[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 19661490
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate
CID 4245077
[2-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 19660263
[2-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4111127
[2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 4547171
[2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate
CID 19658755
[2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
CID 4126477
[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659512
[4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661363
[2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate
CID 5085160

Frequently Asked Questions

What is the IUPAC name of [2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate?
The IUPAC name of [2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate (CID 4085294) is [2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate.
What is the SMILES notation for [2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate?
The canonical SMILES for [2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate is COc1ccccc1NC(=O)C(=O)NN=C(C)c1ccccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate?
The InChIKey is VQASZXRBLSNOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-16(26-27-23(29)22(28)25-19-13-7-9-15-21(19)31-2)18-12-6-8-14-20(18)32-24(30)17-10-4-3-5-11-17/h3-15H,1-2H3,(H,25,28)(H,27,29).
What are the key properties of [2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate?
[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate has a molecular weight of 431.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate is sourced from PubChem (CID 4085294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).