N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide

C26H26N4O5 — CID 94832235

IUPACN-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
SMILESCOc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CC(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N4O5/c1-34-22-13-9-21(10-14-22)29-26(33)18-35-23-11-7-20(8-12-23)17-28-30-25(32)15-24(31)27-16-19-5-3-2-4-6-19/h2-14,17H,15-16,18H2,1H3,(H,27,31)(H,29,33)(H,30,32)/b28-17+
InChIKeyWWSHXEGPNYBYBI-OGLMXYFKSA-N
MW474.52 g/mol
LogP2.87
Rot. Bonds11

About N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide

N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide (PubChem CID 94832235) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide.

Molecular Properties

Compound NameN-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
PubChem CID94832235
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC NameN-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
SMILESCOc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CC(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N4O5/c1-34-22-13-9-21(10-14-22)29-26(33)18-35-23-11-7-20(8-12-23)17-28-30-25(32)15-24(31)27-16-19-5-3-2-4-6-19/h2-14,17H,15-16,18H2,1H3,(H,27,31)(H,29,33)(H,30,32)/b28-17+
InChIKeyWWSHXEGPNYBYBI-OGLMXYFKSA-N
XLogP2.87
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N'-[(E)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
CID 94832239
2-[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 5429334
N'-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 94832376
N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide
CID 5156637
2-(4-methoxyphenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6386524
N'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 94832214
N-benzyl-N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126174356
N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832352
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
CID 98102295
N'-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126259031
N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide
CID 94833180
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(2-phenoxyacetyl)amino]acetamide
CID 6110034

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide?
The IUPAC name of N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide (CID 94832235) is N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide.
What is the SMILES notation for N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide?
The canonical SMILES for N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide is COc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CC(=O)NCc3ccccc3)cc2)cc1.
What is the InChIKey of N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide?
The InChIKey is WWSHXEGPNYBYBI-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-34-22-13-9-21(10-14-22)29-26(33)18-35-23-11-7-20(8-12-23)17-28-30-25(32)15-24(31)27-16-19-5-3-2-4-6-19/h2-14,17H,15-16,18H2,1H3,(H,27,31)(H,29,33)(H,30,32)/b28-17+.
What are the key properties of N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide?
N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide has a molecular weight of 474.52 g/mol, XLogP of 2.87, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide is sourced from PubChem (CID 94832235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).