[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate

C25H22N4O6 — CID 19661490

IUPAC[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccccc1/C(C)=N/NC(=O)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C25H22N4O6/c1-15(28-29-24(32)23(31)27-17-13-11-16(12-14-17)22(26)30)18-7-3-6-10-21(18)35-25(33)19-8-4-5-9-20(19)34-2/h3-14H,1-2H3,(H2,26,30)(H,27,31)(H,29,32)/b28-15+
InChIKeyLIPBDTHSYINPCU-RWPZCVJISA-N
MW474.47 g/mol
LogP2.49
Rot. Bonds7

About [2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate

[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate (PubChem CID 19661490) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is [2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
PubChem CID19661490
Molecular FormulaC25H22N4O6
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC Name[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccccc1/C(C)=N/NC(=O)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C25H22N4O6/c1-15(28-29-24(32)23(31)27-17-13-11-16(12-14-17)22(26)30)18-7-3-6-10-21(18)35-25(33)19-8-4-5-9-20(19)34-2/h3-14H,1-2H3,(H2,26,30)(H,27,31)(H,29,32)/b28-15+
InChIKeyLIPBDTHSYINPCU-RWPZCVJISA-N
XLogP2.49
TPSA149.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 52.49
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659512
[2-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4111127
[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
[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 4085294
[2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 4547171
[4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4217783
[2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
CID 4126477
[2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate
CID 3407616
N-(4-carbamoylphenyl)-N'-[1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide
CID 3523967
N'-[1-(2-hydroxyphenyl)ethylideneamino]-N-(4-methoxyphenyl)oxamide
CID 3527401
N-(4-bromophenyl)-N'-[1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 3676741

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate?
The IUPAC name of [2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate (CID 19661490) is [2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate.
What is the SMILES notation for [2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate?
The canonical SMILES for [2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccccc1/C(C)=N/NC(=O)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate?
The InChIKey is LIPBDTHSYINPCU-RWPZCVJISA-N. The full InChI is InChI=1S/C25H22N4O6/c1-15(28-29-24(32)23(31)27-17-13-11-16(12-14-17)22(26)30)18-7-3-6-10-21(18)35-25(33)19-8-4-5-9-20(19)34-2/h3-14H,1-2H3,(H2,26,30)(H,27,31)(H,29,32)/b28-15+.
What are the key properties of [2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate?
[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate has a molecular weight of 474.47 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate is sourced from PubChem (CID 19661490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).