[4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate

C25H21Cl2N3O5 — CID 19661579

IUPAC[4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
SMILESCOc1cc(/C(C)=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C25H21Cl2N3O5/c1-14-7-4-5-8-17(14)25(33)35-20-12-11-16(13-21(20)34-3)15(2)29-30-24(32)23(31)28-19-10-6-9-18(26)22(19)27/h4-13H,1-3H3,(H,28,31)(H,30,32)/b29-15+
InChIKeyVDJBJGOZWSISIB-WKULSOCRSA-N
MW514.37 g/mol
LogP5.01
Rot. Bonds6

About [4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate

[4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate (PubChem CID 19661579) has the molecular formula C25H21Cl2N3O5 and a molecular weight of 514.37 g/mol. Its IUPAC name is [4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
PubChem CID19661579
Molecular FormulaC25H21Cl2N3O5
Molecular Weight514.37 g/mol
Exact Mass513.09
IUPAC Name[4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
SMILESCOc1cc(/C(C)=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C25H21Cl2N3O5/c1-14-7-4-5-8-17(14)25(33)35-20-12-11-16(13-21(20)34-3)15(2)29-30-24(32)23(31)28-19-10-6-9-18(26)22(19)27/h4-13H,1-3H3,(H,28,31)(H,30,32)/b29-15+
InChIKeyVDJBJGOZWSISIB-WKULSOCRSA-N
XLogP5.01
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.37
LogP ≤ 55.01
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'}

Analyze [4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 3322567
[4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661363
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4168814
[4-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661612
[4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19660593
N-(2,3-dichlorophenyl)-N'-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide
CID 19658163
[4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3599300
ethyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19659533
[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-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate
CID 4245077
N-(2,5-dichlorophenyl)-N'-[1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 4097302

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate?
The IUPAC name of [4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate (CID 19661579) is [4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate.
What is the SMILES notation for [4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate?
The canonical SMILES for [4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate is COc1cc(/C(C)=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)ccc1OC(=O)c1ccccc1C.
What is the InChIKey of [4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate?
The InChIKey is VDJBJGOZWSISIB-WKULSOCRSA-N. The full InChI is InChI=1S/C25H21Cl2N3O5/c1-14-7-4-5-8-17(14)25(33)35-20-12-11-16(13-21(20)34-3)15(2)29-30-24(32)23(31)28-19-10-6-9-18(26)22(19)27/h4-13H,1-3H3,(H,28,31)(H,30,32)/b29-15+.
What are the key properties of [4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate?
[4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate has a molecular weight of 514.37 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate is sourced from PubChem (CID 19661579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).