[4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate

C26H25N3O5 — CID 5051283

IUPAC[4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
SMILESCCOc1ccc(NC(=O)C(=O)NN=C(C)c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H25N3O5/c1-4-33-22-15-11-21(12-16-22)27-24(30)25(31)29-28-18(3)19-9-13-23(14-10-19)34-26(32)20-7-5-17(2)6-8-20/h5-16H,4H2,1-3H3,(H,27,30)(H,29,31)
InChIKeyFDQFBMRBYBIWEQ-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.09
Rot. Bonds7

About [4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate

[4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate (PubChem CID 5051283) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is [4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
PubChem CID5051283
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name[4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
SMILESCCOc1ccc(NC(=O)C(=O)NN=C(C)c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H25N3O5/c1-4-33-22-15-11-21(12-16-22)27-24(30)25(31)29-28-18(3)19-9-13-23(14-10-19)34-26(32)20-7-5-17(2)6-8-20/h5-16H,4H2,1-3H3,(H,27,30)(H,29,31)
InChIKeyFDQFBMRBYBIWEQ-UHFFFAOYSA-N
XLogP4.09
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.09
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

N-(4-ethoxyphenyl)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]oxamide
CID 135554232
N-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)ethylideneamino]oxamide
CID 3377445
N'-(4-ethoxyphenyl)-N-(4-methylphenyl)oxamide
CID 44995934
[4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659120
2-(4-ethoxyanilino)-N-[(E)-1-(4-methylphenyl)ethylideneamino]acetamide
CID 5421665
N'-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-N-(4-methylphenyl)oxamide
CID 9156010
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3848106
[4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate
CID 19658629
[4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
CID 19658334
[4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4140531
N'-[(Z)-1-(4-butylphenyl)ethylideneamino]-N-(4-methylphenyl)oxamide
CID 9180162
[4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3846842

Frequently Asked Questions

What is the IUPAC name of [4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate (CID 5051283) is [4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate is CCOc1ccc(NC(=O)C(=O)NN=C(C)c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate?
The InChIKey is FDQFBMRBYBIWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-4-33-22-15-11-21(12-16-22)27-24(30)25(31)29-28-18(3)19-9-13-23(14-10-19)34-26(32)20-7-5-17(2)6-8-20/h5-16H,4H2,1-3H3,(H,27,30)(H,29,31).
What are the key properties of [4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate?
[4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate has a molecular weight of 459.50 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 5051283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).