[2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate

C25H22N4O6 — CID 5085160

IUPAC[2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate
SMILESCCc1ccccc1NC(=O)C(=O)NN=C(C)c1ccccc1OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H22N4O6/c1-3-17-10-4-7-13-20(17)26-23(30)24(31)28-27-16(2)18-11-6-9-15-22(18)35-25(32)19-12-5-8-14-21(19)29(33)34/h4-15H,3H2,1-2H3,(H,26,30)(H,28,31)
InChIKeyCUHKNNFSZXAHRC-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.86
Rot. Bonds7

About [2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate

[2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate (PubChem CID 5085160) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is [2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate
PubChem CID5085160
Molecular FormulaC25H22N4O6
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC Name[2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate
SMILESCCc1ccccc1NC(=O)C(=O)NN=C(C)c1ccccc1OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H22N4O6/c1-3-17-10-4-7-13-20(17)26-23(30)24(31)28-27-16(2)18-11-6-9-15-22(18)35-25(32)19-12-5-8-14-21(19)29(33)34/h4-15H,3H2,1-2H3,(H,26,30)(H,28,31)
InChIKeyCUHKNNFSZXAHRC-UHFFFAOYSA-N
XLogP3.86
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 19660263
[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 4085294
[2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate
CID 19658755
[2-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate
CID 4143621
[4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 3335730
[2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4536105
[4-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate
CID 4149148
N-(2-ethoxyphenyl)-N'-[(E)-1-(2-hydroxyphenyl)ethylideneamino]oxamide
CID 135615618
[2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate
CID 4638666
[2-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4111127
4-ethoxy-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]benzamide
CID 9214784
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate
CID 4245077

Frequently Asked Questions

What is the IUPAC name of [2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate?
The IUPAC name of [2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate (CID 5085160) is [2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate.
What is the SMILES notation for [2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate?
The canonical SMILES for [2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate is CCc1ccccc1NC(=O)C(=O)NN=C(C)c1ccccc1OC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate?
The InChIKey is CUHKNNFSZXAHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6/c1-3-17-10-4-7-13-20(17)26-23(30)24(31)28-27-16(2)18-11-6-9-15-22(18)35-25(32)19-12-5-8-14-21(19)29(33)34/h4-15H,3H2,1-2H3,(H,26,30)(H,28,31).
What are the key properties of [2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate?
[2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate has a molecular weight of 474.47 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate is sourced from PubChem (CID 5085160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).