N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide

C28H29IN4O6 — CID 126162147

IUPACN'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
SMILESCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(I)c(OCC(=O)Nc3ccccc3C)c(OC)c2)cc1
InChIInChI=1S/C28H29IN4O6/c1-4-13-38-21-11-9-20(10-12-21)31-27(35)28(36)33-30-16-19-14-22(29)26(24(15-19)37-3)39-17-25(34)32-23-8-6-5-7-18(23)2/h5-12,14-16H,4,13,17H2,1-3H3,(H,31,35)(H,32,34)(H,33,36)/b30-16-
InChIKeyREXWOGZIOAIAEM-UHBFCERESA-N
MW644.47 g/mol
LogP4.50
Rot. Bonds11

About N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide

N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (PubChem CID 126162147) 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-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
PubChem CID126162147
Molecular FormulaC28H29IN4O6
Molecular Weight644.47 g/mol
Exact Mass644.11
IUPAC NameN'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
SMILESCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(I)c(OCC(=O)Nc3ccccc3C)c(OC)c2)cc1
InChIInChI=1S/C28H29IN4O6/c1-4-13-38-21-11-9-20(10-12-21)31-27(35)28(36)33-30-16-19-14-22(29)26(24(15-19)37-3)39-17-25(34)32-23-8-6-5-7-18(23)2/h5-12,14-16H,4,13,17H2,1-3H3,(H,31,35)(H,32,34)(H,33,36)/b30-16-
InChIKeyREXWOGZIOAIAEM-UHBFCERESA-N
XLogP4.50
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.47
LogP ≤ 54.50
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-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126176715
N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126164026
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126162011
N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126269997
N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126165761
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126168313
2-[4-[(E)-hydroxyiminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126269915
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126177833
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-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126157653
N'-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126158149
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126160204

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (CID 126162147) is N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is CCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(I)c(OCC(=O)Nc3ccccc3C)c(OC)c2)cc1.
What is the InChIKey of N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?
The InChIKey is REXWOGZIOAIAEM-UHBFCERESA-N. The full InChI is InChI=1S/C28H29IN4O6/c1-4-13-38-21-11-9-20(10-12-21)31-27(35)28(36)33-30-16-19-14-22(29)26(24(15-19)37-3)39-17-25(34)32-23-8-6-5-7-18(23)2/h5-12,14-16H,4,13,17H2,1-3H3,(H,31,35)(H,32,34)(H,33,36)/b30-16-.
What are the key properties of N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?
N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide has a molecular weight of 644.47 g/mol, XLogP of 4.50, 11 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-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is sourced from PubChem (CID 126162147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).