[4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate

C26H25N3O5 — CID 4217783

IUPAC[4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc(C(C)=NNC(=O)C(=O)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C26H25N3O5/c1-16-13-17(2)15-20(14-16)27-24(30)25(31)29-28-18(3)19-9-11-21(12-10-19)34-26(32)22-7-5-6-8-23(22)33-4/h5-15H,1-4H3,(H,27,30)(H,29,31)
InChIKeyHICIOMBROQRVRY-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.01
Rot. Bonds6

About [4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate

[4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate (PubChem CID 4217783) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is [4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
PubChem CID4217783
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name[4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc(C(C)=NNC(=O)C(=O)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C26H25N3O5/c1-16-13-17(2)15-20(14-16)27-24(30)25(31)29-28-18(3)19-9-11-21(12-10-19)34-26(32)22-7-5-6-8-23(22)33-4/h5-15H,1-4H3,(H,27,30)(H,29,31)
InChIKeyHICIOMBROQRVRY-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

[4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 19659876
[2-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4111127
[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 19661490
methyl 2-[[2-[(2E)-2-[1-[4-(2-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19660024
N-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)ethylideneamino]oxamide
CID 3377445
[4-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate
CID 4149148
[2-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate
CID 4143621
[2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4536105
[4-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 5105772
2-methoxy-N-[(Z)-1-(4-methylphenyl)ethylideneamino]benzamide
CID 6152790
[4-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 19661419
[4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
CID 5051283

Frequently Asked Questions

What is the IUPAC name of [4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate?
The IUPAC name of [4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate (CID 4217783) is [4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate.
What is the SMILES notation for [4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate?
The canonical SMILES for [4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccc(C(C)=NNC(=O)C(=O)Nc2cc(C)cc(C)c2)cc1.
What is the InChIKey of [4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate?
The InChIKey is HICIOMBROQRVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-16-13-17(2)15-20(14-16)27-24(30)25(31)29-28-18(3)19-9-11-21(12-10-19)34-26(32)22-7-5-6-8-23(22)33-4/h5-15H,1-4H3,(H,27,30)(H,29,31).
What are the key properties of [4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate?
[4-[N-[[2-(3,5-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 [4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate is sourced from PubChem (CID 4217783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).