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

C26H25N3O5 — CID 19661612

IUPAC[4-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
SMILESCOc1cc(/C(C)=N/NC(=O)C(=O)NCc2ccccc2)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C26H25N3O5/c1-17-9-7-8-12-21(17)26(32)34-22-14-13-20(15-23(22)33-3)18(2)28-29-25(31)24(30)27-16-19-10-5-4-6-11-19/h4-15H,16H2,1-3H3,(H,27,30)(H,29,31)/b28-18+
InChIKeyAJKMBSRPTWXLEU-MTDXEUNCSA-N
MW459.50 g/mol
LogP3.38
Rot. Bonds7

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

[4-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate (PubChem CID 19661612) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is [4-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
PubChem CID19661612
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name[4-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
SMILESCOc1cc(/C(C)=N/NC(=O)C(=O)NCc2ccccc2)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C26H25N3O5/c1-17-9-7-8-12-21(17)26(32)34-22-14-13-20(15-23(22)33-3)18(2)28-29-25(31)24(30)27-16-19-10-5-4-6-11-19/h4-15H,16H2,1-3H3,(H,27,30)(H,29,31)/b28-18+
InChIKeyAJKMBSRPTWXLEU-MTDXEUNCSA-N
XLogP3.38
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.38
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

[4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661363
[4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 3322567
[4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661579
1-benzyl-3-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010
[2-[N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-chlorobenzoate
CID 3318732
[4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 3372271
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-[1-(3,4-dimethoxyphenyl)ethylideneamino]-3-phenylpropanamide
CID 4146056
N-benzyl-N'-[(E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]oxamide
CID 19661116
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4168814
N'-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 4110074
[4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 3335730

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate?
The IUPAC name of [4-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate (CID 19661612) is [4-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate.
What is the SMILES notation for [4-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate?
The canonical SMILES for [4-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate is COc1cc(/C(C)=N/NC(=O)C(=O)NCc2ccccc2)ccc1OC(=O)c1ccccc1C.
What is the InChIKey of [4-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate?
The InChIKey is AJKMBSRPTWXLEU-MTDXEUNCSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-17-9-7-8-12-21(17)26(32)34-22-14-13-20(15-23(22)33-3)18(2)28-29-25(31)24(30)27-16-19-10-5-4-6-11-19/h4-15H,16H2,1-3H3,(H,27,30)(H,29,31)/b28-18+.
What are the key properties of [4-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate?
[4-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate has a molecular weight of 459.50 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-N-[[2-(benzylamino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate is sourced from PubChem (CID 19661612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).