[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate

C25H22ClN3O6 — CID 4168814

IUPAC[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
SMILESCOc1ccccc1NC(=O)C(=O)NN=C(C)c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C25H22ClN3O6/c1-15(28-29-24(31)23(30)27-19-6-4-5-7-20(19)33-2)17-10-13-21(22(14-17)34-3)35-25(32)16-8-11-18(26)12-9-16/h4-14H,1-3H3,(H,27,30)(H,29,31)
InChIKeyRRPMJKZUNDNETB-UHFFFAOYSA-N
MW495.92 g/mol
LogP4.06
Rot. Bonds7

About [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate

[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate (PubChem CID 4168814) has the molecular formula C25H22ClN3O6 and a molecular weight of 495.92 g/mol. Its IUPAC name is [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
PubChem CID4168814
Molecular FormulaC25H22ClN3O6
Molecular Weight495.92 g/mol
Exact Mass495.12
IUPAC Name[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
SMILESCOc1ccccc1NC(=O)C(=O)NN=C(C)c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C25H22ClN3O6/c1-15(28-29-24(31)23(30)27-19-6-4-5-7-20(19)33-2)17-10-13-21(22(14-17)34-3)35-25(32)16-8-11-18(26)12-9-16/h4-14H,1-3H3,(H,27,30)(H,29,31)
InChIKeyRRPMJKZUNDNETB-UHFFFAOYSA-N
XLogP4.06
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.92
LogP ≤ 54.06
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3599300
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate
CID 4245077
[4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19661211
[4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5060456
N-(4-chlorophenyl)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 19661284
[4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19660593
[4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661363
N-(2,5-dichlorophenyl)-N'-[1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 4097302
[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 4085294
[4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4624743
[4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661579
N'-[(E)-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-N-(2-methoxyphenyl)oxamide
CID 19659649

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate (CID 4168814) is [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate is COc1ccccc1NC(=O)C(=O)NN=C(C)c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate?
The InChIKey is RRPMJKZUNDNETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O6/c1-15(28-29-24(31)23(30)27-19-6-4-5-7-20(19)33-2)17-10-13-21(22(14-17)34-3)35-25(32)16-8-11-18(26)12-9-16/h4-14H,1-3H3,(H,27,30)(H,29,31).
What are the key properties of [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate?
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate has a molecular weight of 495.92 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 4168814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).