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

C24H19ClN4O5 — CID 19659120

IUPAC[4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
SMILESC/C(=N\NC(=O)C(=O)Nc1ccc(C(N)=O)cc1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClN4O5/c1-14(28-29-23(32)22(31)27-19-10-4-16(5-11-19)21(26)30)15-6-12-20(13-7-15)34-24(33)17-2-8-18(25)9-3-17/h2-13H,1H3,(H2,26,30)(H,27,31)(H,29,32)/b28-14+
InChIKeyDQDXJAXCHZJMTB-CCVNUDIWSA-N
MW478.89 g/mol
LogP3.14
Rot. Bonds6

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

[4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate (PubChem CID 19659120) has the molecular formula C24H19ClN4O5 and a molecular weight of 478.89 g/mol. Its IUPAC name is [4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
PubChem CID19659120
Molecular FormulaC24H19ClN4O5
Molecular Weight478.89 g/mol
Exact Mass478.10
IUPAC Name[4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
SMILESC/C(=N\NC(=O)C(=O)Nc1ccc(C(N)=O)cc1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClN4O5/c1-14(28-29-23(32)22(31)27-19-10-4-16(5-11-19)21(26)30)15-6-12-20(13-7-15)34-24(33)17-2-8-18(25)9-3-17/h2-13H,1H3,(H2,26,30)(H,27,31)(H,29,32)/b28-14+
InChIKeyDQDXJAXCHZJMTB-CCVNUDIWSA-N
XLogP3.14
TPSA139.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 53.14
H-Bond Donors ≤ 53
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-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4140531
[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659512
N-(4-chlorophenyl)-N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxamide
CID 19661028
[4-[(E)-[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 19659684
[4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
CID 5051283
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060761
(4-acetamidophenyl) 4-chlorobenzoate
CID 586902
[4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate
CID 19658629
N-(4-chlorophenyl)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 19661284
[4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate
CID 19658750
N-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)ethylideneamino]oxamide
CID 3377445
[4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 19659876

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate (CID 19659120) is [4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate is C/C(=N\NC(=O)C(=O)Nc1ccc(C(N)=O)cc1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate?
The InChIKey is DQDXJAXCHZJMTB-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H19ClN4O5/c1-14(28-29-23(32)22(31)27-19-10-4-16(5-11-19)21(26)30)15-6-12-20(13-7-15)34-24(33)17-2-8-18(25)9-3-17/h2-13H,1H3,(H2,26,30)(H,27,31)(H,29,32)/b28-14+.
What are the key properties of [4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate?
[4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate has a molecular weight of 478.89 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 19659120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).