N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide

C27H28N4O4 — CID 126169306

IUPACN'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
SMILESCc1ccc(NC(=O)COc2cccc(/C=N\NC(=O)C(=O)Nc3ccc(C)c(C)c3)c2)cc1C
InChIInChI=1S/C27H28N4O4/c1-17-8-10-22(12-19(17)3)29-25(32)16-35-24-7-5-6-21(14-24)15-28-31-27(34)26(33)30-23-11-9-18(2)20(4)13-23/h5-15H,16H2,1-4H3,(H,29,32)(H,30,33)(H,31,34)/b28-15-
InChIKeyKVKVKXDKCBBZQL-MBTHVWNTSA-N
MW472.55 g/mol
LogP4.03
Rot. Bonds7

About N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide

N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide (PubChem CID 126169306) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
PubChem CID126169306
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC NameN'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
SMILESCc1ccc(NC(=O)COc2cccc(/C=N\NC(=O)C(=O)Nc3ccc(C)c(C)c3)c2)cc1C
InChIInChI=1S/C27H28N4O4/c1-17-8-10-22(12-19(17)3)29-25(32)16-35-24-7-5-6-21(14-24)15-28-31-27(34)26(33)30-23-11-9-18(2)20(4)13-23/h5-15H,16H2,1-4H3,(H,29,32)(H,30,33)(H,31,34)/b28-15-
InChIKeyKVKVKXDKCBBZQL-MBTHVWNTSA-N
XLogP4.03
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126160299
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126161944
N-(3,4-dimethylphenyl)-N'-[(Z)-(3-ethoxyphenyl)methylideneamino]oxamide
CID 8932223
N-(3,4-dimethylphenyl)-N'-[(Z)-(3-propoxyphenyl)methylideneamino]oxamide
CID 8989189
N'-[[3-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 4536785
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxyphenyl)oxamide
CID 126174239
N'-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126260945
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126170911
N'-[(Z)-[3-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126257327
N'-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126160371
N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 126175726
N-[(E)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126381101

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide (CID 126169306) is N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide is Cc1ccc(NC(=O)COc2cccc(/C=N\NC(=O)C(=O)Nc3ccc(C)c(C)c3)c2)cc1C.
What is the InChIKey of N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide?
The InChIKey is KVKVKXDKCBBZQL-MBTHVWNTSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-17-8-10-22(12-19(17)3)29-25(32)16-35-24-7-5-6-21(14-24)15-28-31-27(34)26(33)30-23-11-9-18(2)20(4)13-23/h5-15H,16H2,1-4H3,(H,29,32)(H,30,33)(H,31,34)/b28-15-.
What are the key properties of N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide?
N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide has a molecular weight of 472.55 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide is sourced from PubChem (CID 126169306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).