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

C26H25N3O5 — CID 19661419

IUPAC[4-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)C(=O)Nc3cc(C)ccc3C)cc2)c1
InChIInChI=1S/C26H25N3O5/c1-16-8-9-17(2)23(14-16)27-24(30)25(31)29-28-18(3)19-10-12-21(13-11-19)34-26(32)20-6-5-7-22(15-20)33-4/h5-15H,1-4H3,(H,27,30)(H,29,31)/b28-18+
InChIKeyGQJOLKIXHRIVID-MTDXEUNCSA-N
MW459.50 g/mol
LogP4.01
Rot. Bonds6

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

[4-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate (PubChem CID 19661419) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is [4-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
PubChem CID19661419
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name[4-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)C(=O)Nc3cc(C)ccc3C)cc2)c1
InChIInChI=1S/C26H25N3O5/c1-16-8-9-17(2)23(14-16)27-24(30)25(31)29-28-18(3)19-10-12-21(13-11-19)34-26(32)20-6-5-7-22(15-20)33-4/h5-15H,1-4H3,(H,27,30)(H,29,31)/b28-18+
InChIKeyGQJOLKIXHRIVID-MTDXEUNCSA-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-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
CID 19658161
[4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
CID 19658334
N-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)ethylideneamino]oxamide
CID 3377445
[4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4217783
[4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19661211
N,N'-bis[1-(4-methoxyphenyl)ethylideneamino]oxamide
CID 4100154
N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide
CID 881943
[2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate
CID 19661391
N'-[1-(4-bromophenyl)ethylideneamino]-N-(2,5-dimethoxyphenyl)oxamide
CID 5048777
N'-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-N-propan-2-yloxamide
CID 9351520
[4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
CID 5051283
[4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 19659820

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [4-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate (CID 19661419) is [4-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [4-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)C(=O)Nc3cc(C)ccc3C)cc2)c1.
What is the InChIKey of [4-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate?
The InChIKey is GQJOLKIXHRIVID-MTDXEUNCSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-16-8-9-17(2)23(14-16)27-24(30)25(31)29-28-18(3)19-10-12-21(13-11-19)34-26(32)20-6-5-7-22(15-20)33-4/h5-15H,1-4H3,(H,27,30)(H,29,31)/b28-18+.
What are the key properties of [4-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate?
[4-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-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-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 19661419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).