[2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate

C24H20ClN3O4 — CID 3318732

IUPAC[2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate
SMILESCC(=NNC(=O)C(=O)NCc1ccccc1)c1ccccc1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H20ClN3O4/c1-16(27-28-23(30)22(29)26-15-17-8-3-2-4-9-17)20-12-5-6-13-21(20)32-24(31)18-10-7-11-19(25)14-18/h2-14H,15H2,1H3,(H,26,29)(H,28,30)
InChIKeyFCJNCQVPTDNUCH-UHFFFAOYSA-N
MW449.89 g/mol
LogP3.72
Rot. Bonds6

About [2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate

[2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate (PubChem CID 3318732) has the molecular formula C24H20ClN3O4 and a molecular weight of 449.89 g/mol. Its IUPAC name is [2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate
PubChem CID3318732
Molecular FormulaC24H20ClN3O4
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC Name[2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate
SMILESCC(=NNC(=O)C(=O)NCc1ccccc1)c1ccccc1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H20ClN3O4/c1-16(27-28-23(30)22(29)26-15-17-8-3-2-4-9-17)20-12-5-6-13-21(20)32-24(31)18-10-7-11-19(25)14-18/h2-14H,15H2,1H3,(H,26,29)(H,28,30)
InChIKeyFCJNCQVPTDNUCH-UHFFFAOYSA-N
XLogP3.72
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661612
[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 4085294
[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
[2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 4547171
(2-hydroxyphenyl) 3-chlorobenzoate
CID 4525221
[2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate
CID 4638666
(2-acetamidophenyl) 3-chlorobenzoate
CID 23011243
[2-(2-oxopropyl)phenyl] 3-chlorobenzoate
CID 687479
[2-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 19660263
methyl 2-[[2-[2-[1-[2-(3-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5108358
N-benzyl-N'-[(E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]oxamide
CID 19661116

Frequently Asked Questions

What is the IUPAC name of [2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate?
The IUPAC name of [2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate (CID 3318732) is [2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate.
What is the SMILES notation for [2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate?
The canonical SMILES for [2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate is CC(=NNC(=O)C(=O)NCc1ccccc1)c1ccccc1OC(=O)c1cccc(Cl)c1.
What is the InChIKey of [2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate?
The InChIKey is FCJNCQVPTDNUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4/c1-16(27-28-23(30)22(29)26-15-17-8-3-2-4-9-17)20-12-5-6-13-21(20)32-24(31)18-10-7-11-19(25)14-18/h2-14H,15H2,1H3,(H,26,29)(H,28,30).
What are the key properties of [2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate?
[2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate has a molecular weight of 449.89 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate is sourced from PubChem (CID 3318732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).