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

C26H25N3O5 — CID 4536105

IUPAC[2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccccc1C(C)=NNC(=O)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C26H25N3O5/c1-16-13-14-21(17(2)15-16)27-24(30)25(31)29-28-18(3)19-9-5-8-12-23(19)34-26(32)20-10-6-7-11-22(20)33-4/h5-15H,1-4H3,(H,27,30)(H,29,31)
InChIKeyHTWQJRLZTWQKFV-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.01
Rot. Bonds6

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

[2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate (PubChem CID 4536105) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is [2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
PubChem CID4536105
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name[2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccccc1C(C)=NNC(=O)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C26H25N3O5/c1-16-13-14-21(17(2)15-16)27-24(30)25(31)29-28-18(3)19-9-5-8-12-23(19)34-26(32)20-10-6-7-11-22(20)33-4/h5-15H,1-4H3,(H,27,30)(H,29,31)
InChIKeyHTWQJRLZTWQKFV-UHFFFAOYSA-N
XLogP4.01
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.01
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-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4111127
[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 4085294
[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 19661490
[2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate
CID 4638666
[2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
CID 4126477
[2-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 19660263
[4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4217783
[2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate
CID 19658755
[4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661363
[4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
CID 19658161
N'-[(Z)-1-(2-methoxyphenyl)ethylideneamino]-N-propan-2-yloxamide
CID 9351436
N-[(E)-1-(2-methoxy-4-methylphenyl)ethylideneamino]-2-methylbenzamide
CID 75459911

Frequently Asked Questions

What is the IUPAC name of [2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate?
The IUPAC name of [2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate (CID 4536105) is [2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate.
What is the SMILES notation for [2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate?
The canonical SMILES for [2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccccc1C(C)=NNC(=O)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of [2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate?
The InChIKey is HTWQJRLZTWQKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-16-13-14-21(17(2)15-16)27-24(30)25(31)29-28-18(3)19-9-5-8-12-23(19)34-26(32)20-10-6-7-11-22(20)33-4/h5-15H,1-4H3,(H,27,30)(H,29,31).
What are the key properties of [2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate?
[2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate has a molecular weight of 459.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate is sourced from PubChem (CID 4536105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).