[4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate

C27H27N3O6 — CID 19661363

IUPAC[4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
SMILESCCOc1ccccc1NC(=O)C(=O)N/N=C(\C)c1ccc(OC(=O)c2ccccc2C)c(OC)c1
InChIInChI=1S/C27H27N3O6/c1-5-35-22-13-9-8-12-21(22)28-25(31)26(32)30-29-18(3)19-14-15-23(24(16-19)34-4)36-27(33)20-11-7-6-10-17(20)2/h6-16H,5H2,1-4H3,(H,28,31)(H,30,32)/b29-18+
InChIKeyLNEAUXZNGYNSNX-RDRPBHBLSA-N
MW489.53 g/mol
LogP4.10
Rot. Bonds8

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

[4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate (PubChem CID 19661363) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is [4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
PubChem CID19661363
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name[4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
SMILESCCOc1ccccc1NC(=O)C(=O)N/N=C(\C)c1ccc(OC(=O)c2ccccc2C)c(OC)c1
InChIInChI=1S/C27H27N3O6/c1-5-35-22-13-9-8-12-21(22)28-25(31)26(32)30-29-18(3)19-14-15-23(24(16-19)34-4)36-27(33)20-11-7-6-10-17(20)2/h6-16H,5H2,1-4H3,(H,28,31)(H,30,32)/b29-18+
InChIKeyLNEAUXZNGYNSNX-RDRPBHBLSA-N
XLogP4.10
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.10
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-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661579
[4-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661612
[4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 3322567
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4168814
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate
CID 4245077
N-(2-ethoxyphenyl)-N'-[(E)-1-(2-hydroxyphenyl)ethylideneamino]oxamide
CID 135615618
[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 4085294
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
N'-[(E)-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-N-(2-methoxyphenyl)oxamide
CID 19659649
[4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19660593
[2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4536105
[4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 3372271

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate?
The IUPAC name of [4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate (CID 19661363) is [4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate.
What is the SMILES notation for [4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate?
The canonical SMILES for [4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate is CCOc1ccccc1NC(=O)C(=O)N/N=C(\C)c1ccc(OC(=O)c2ccccc2C)c(OC)c1.
What is the InChIKey of [4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate?
The InChIKey is LNEAUXZNGYNSNX-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-5-35-22-13-9-8-12-21(22)28-25(31)26(32)30-29-18(3)19-14-15-23(24(16-19)34-4)36-27(33)20-11-7-6-10-17(20)2/h6-16H,5H2,1-4H3,(H,28,31)(H,30,32)/b29-18+.
What are the key properties of [4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate?
[4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate has a molecular weight of 489.53 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate is sourced from PubChem (CID 19661363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).