N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide

C28H29IN4O5 — CID 126168313

IUPACN'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
SMILESCCc1ccccc1NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C28H29IN4O5/c1-5-20-11-6-7-12-22(20)31-27(35)28(36)33-30-15-19-13-21(29)26(23(14-19)37-4)38-16-24(34)32-25-17(2)9-8-10-18(25)3/h6-15H,5,16H2,1-4H3,(H,31,35)(H,32,34)(H,33,36)/b30-15-
InChIKeyCCYULPWAYDSQHE-MNDYBZJGSA-N
MW628.47 g/mol
LogP4.59
Rot. Bonds9

About N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide

N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide (PubChem CID 126168313) has the molecular formula C28H29IN4O5 and a molecular weight of 628.47 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
PubChem CID126168313
Molecular FormulaC28H29IN4O5
Molecular Weight628.47 g/mol
Exact Mass628.12
IUPAC NameN'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
SMILESCCc1ccccc1NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C28H29IN4O5/c1-5-20-11-6-7-12-22(20)31-27(35)28(36)33-30-15-19-13-21(29)26(23(14-19)37-4)38-16-24(34)32-25-17(2)9-8-10-18(25)3/h6-15H,5,16H2,1-4H3,(H,31,35)(H,32,34)(H,33,36)/b30-15-
InChIKeyCCYULPWAYDSQHE-MNDYBZJGSA-N
XLogP4.59
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.47
LogP ≤ 54.59
H-Bond Donors ≤ 53
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126163990
N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 6175009
N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126175276
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126161011
N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126176715
N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126162147
N-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126161481
N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126166385
N'-[(Z)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126274175
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126160204
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126171413
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126169664

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide?
The IUPAC name of N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide (CID 126168313) is N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide is CCc1ccccc1NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2c(C)cccc2C)c(OC)c1.
What is the InChIKey of N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide?
The InChIKey is CCYULPWAYDSQHE-MNDYBZJGSA-N. The full InChI is InChI=1S/C28H29IN4O5/c1-5-20-11-6-7-12-22(20)31-27(35)28(36)33-30-15-19-13-21(29)26(23(14-19)37-4)38-16-24(34)32-25-17(2)9-8-10-18(25)3/h6-15H,5,16H2,1-4H3,(H,31,35)(H,32,34)(H,33,36)/b30-15-.
What are the key properties of N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide?
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide has a molecular weight of 628.47 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide is sourced from PubChem (CID 126168313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).