[2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate

C21H16ClN3O5 — CID 3407616

IUPAC[2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate
SMILESCC(=NNC(=O)C(=O)Nc1ccc(Cl)cc1)c1ccccc1OC(=O)c1ccco1
InChIInChI=1S/C21H16ClN3O5/c1-13(24-25-20(27)19(26)23-15-10-8-14(22)9-11-15)16-5-2-3-6-17(16)30-21(28)18-7-4-12-29-18/h2-12H,1H3,(H,23,26)(H,25,27)
InChIKeyWDKUWOHUCRSMJS-UHFFFAOYSA-N
MW425.83 g/mol
LogP3.63
Rot. Bonds5

About [2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate

[2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate (PubChem CID 3407616) has the molecular formula C21H16ClN3O5 and a molecular weight of 425.83 g/mol. Its IUPAC name is [2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate
PubChem CID3407616
Molecular FormulaC21H16ClN3O5
Molecular Weight425.83 g/mol
Exact Mass425.08
IUPAC Name[2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate
SMILESCC(=NNC(=O)C(=O)Nc1ccc(Cl)cc1)c1ccccc1OC(=O)c1ccco1
InChIInChI=1S/C21H16ClN3O5/c1-13(24-25-20(27)19(26)23-15-10-8-14(22)9-11-15)16-5-2-3-6-17(16)30-21(28)18-7-4-12-29-18/h2-12H,1H3,(H,23,26)(H,25,27)
InChIKeyWDKUWOHUCRSMJS-UHFFFAOYSA-N
XLogP3.63
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 53.63
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

[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659512
[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 19661490
[2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate
CID 4638666
[2-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 19660263
[2-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4111127
[2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 4547171
N-(4-cyanophenyl)-N'-[1-(furan-2-yl)ethylideneamino]oxamide
CID 3323099
N-[(Z)-1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]furan-2-carboxamide
CID 6007896
[2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
CID 4126477
[2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate
CID 3318732
[2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 19661038
[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 4085294

Frequently Asked Questions

What is the IUPAC name of [2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate (CID 3407616) is [2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate is CC(=NNC(=O)C(=O)Nc1ccc(Cl)cc1)c1ccccc1OC(=O)c1ccco1.
What is the InChIKey of [2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate?
The InChIKey is WDKUWOHUCRSMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O5/c1-13(24-25-20(27)19(26)23-15-10-8-14(22)9-11-15)16-5-2-3-6-17(16)30-21(28)18-7-4-12-29-18/h2-12H,1H3,(H,23,26)(H,25,27).
What are the key properties of [2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate?
[2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate has a molecular weight of 425.83 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 3407616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).