N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide

C28H29IN4O6 — CID 6175009

IUPACN'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
SMILESCOc1ccccc1NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1
InChIInChI=1S/C28H29IN4O6/c1-16-10-17(2)25(18(3)11-16)32-24(34)15-39-26-20(29)12-19(13-23(26)38-5)14-30-33-28(36)27(35)31-21-8-6-7-9-22(21)37-4/h6-14H,15H2,1-5H3,(H,31,35)(H,32,34)(H,33,36)/b30-14-
InChIKeyBMQJIGRGBTXYSF-CPDSRJINSA-N
MW644.47 g/mol
LogP4.34
Rot. Bonds9

About N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide

N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide (PubChem CID 6175009) has the molecular formula C28H29IN4O6 and a molecular weight of 644.47 g/mol. Its IUPAC name is N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
PubChem CID6175009
Molecular FormulaC28H29IN4O6
Molecular Weight644.47 g/mol
Exact Mass644.11
IUPAC NameN'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
SMILESCOc1ccccc1NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1
InChIInChI=1S/C28H29IN4O6/c1-16-10-17(2)25(18(3)11-16)32-24(34)15-39-26-20(29)12-19(13-23(26)38-5)14-30-33-28(36)27(35)31-21-8-6-7-9-22(21)37-4/h6-14H,15H2,1-5H3,(H,31,35)(H,32,34)(H,33,36)/b30-14-
InChIKeyBMQJIGRGBTXYSF-CPDSRJINSA-N
XLogP4.34
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.47
LogP ≤ 54.34
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'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126168313
N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126164981
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-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126160204
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide
CID 126171747
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126169664
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126163990
N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 126170578
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'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126177833
N'-[(Z)-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide
CID 126159591

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide (CID 6175009) is N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide is COc1ccccc1NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1.
What is the InChIKey of N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide?
The InChIKey is BMQJIGRGBTXYSF-CPDSRJINSA-N. The full InChI is InChI=1S/C28H29IN4O6/c1-16-10-17(2)25(18(3)11-16)32-24(34)15-39-26-20(29)12-19(13-23(26)38-5)14-30-33-28(36)27(35)31-21-8-6-7-9-22(21)37-4/h6-14H,15H2,1-5H3,(H,31,35)(H,32,34)(H,33,36)/b30-14-.
What are the key properties of N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide?
N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide has a molecular weight of 644.47 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide is sourced from PubChem (CID 6175009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).