N-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C28H29IN4O6 — CID 126161481

IUPACN-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)cc(I)c1OCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C28H29IN4O6/c1-5-38-23-14-19(15-30-33-28(36)27(35)32-25-17(2)7-6-8-18(25)3)13-22(29)26(23)39-16-24(34)31-20-9-11-21(37-4)12-10-20/h6-15H,5,16H2,1-4H3,(H,31,34)(H,32,35)(H,33,36)/b30-15-
InChIKeyQHIHKDRYYBSTRQ-MNDYBZJGSA-N
MW644.47 g/mol
LogP4.42
Rot. Bonds10

About N-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126161481) has the molecular formula C28H29IN4O6 and a molecular weight of 644.47 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID126161481
Molecular FormulaC28H29IN4O6
Molecular Weight644.47 g/mol
Exact Mass644.11
IUPAC NameN-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)cc(I)c1OCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C28H29IN4O6/c1-5-38-23-14-19(15-30-33-28(36)27(35)32-25-17(2)7-6-8-18(25)3)13-22(29)26(23)39-16-24(34)31-20-9-11-21(37-4)12-10-20/h6-15H,5,16H2,1-4H3,(H,31,34)(H,32,35)(H,33,36)/b30-15-
InChIKeyQHIHKDRYYBSTRQ-MNDYBZJGSA-N
XLogP4.42
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.47
LogP ≤ 54.42
H-Bond Donors ≤ 53
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dichlorophenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126173651
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126161011
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126164555
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126168313
N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126165941
N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126160598
N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126172893
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126256117
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126162011
N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126162147
N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126163495
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3929019

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126161481) is N-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)cc(I)c1OCC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is QHIHKDRYYBSTRQ-MNDYBZJGSA-N. The full InChI is InChI=1S/C28H29IN4O6/c1-5-38-23-14-19(15-30-33-28(36)27(35)32-25-17(2)7-6-8-18(25)3)13-22(29)26(23)39-16-24(34)31-20-9-11-21(37-4)12-10-20/h6-15H,5,16H2,1-4H3,(H,31,34)(H,32,35)(H,33,36)/b30-15-.
What are the key properties of N-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 644.47 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126161481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).