N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide

C25H24IN3O4 — CID 126255223

IUPACN-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C25H24IN3O4/c1-16-9-10-20(11-17(16)2)28-23(30)15-33-24-21(26)12-18(13-22(24)32-3)14-27-29-25(31)19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,28,30)(H,29,31)/b27-14+
InChIKeyIFJQGEXVWPVGTC-MZJWZYIUSA-N
MW557.39 g/mol
LogP4.70
Rot. Bonds8

About N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide

N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide (PubChem CID 126255223) has the molecular formula C25H24IN3O4 and a molecular weight of 557.39 g/mol. Its IUPAC name is N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
PubChem CID126255223
Molecular FormulaC25H24IN3O4
Molecular Weight557.39 g/mol
Exact Mass557.08
IUPAC NameN-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C25H24IN3O4/c1-16-9-10-20(11-17(16)2)28-23(30)15-33-24-21(26)12-18(13-22(24)32-3)14-27-29-25(31)19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,28,30)(H,29,31)/b27-14+
InChIKeyIFJQGEXVWPVGTC-MZJWZYIUSA-N
XLogP4.70
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.39
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 126273588
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126278513
4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126200271
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309260
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
CID 126179122
N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126261536
4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126270773
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126383357
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126318859
N-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 5442927
N-[(E)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 126268898
N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126263280

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide (CID 126255223) is N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccccc2)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is IFJQGEXVWPVGTC-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H24IN3O4/c1-16-9-10-20(11-17(16)2)28-23(30)15-33-24-21(26)12-18(13-22(24)32-3)14-27-29-25(31)19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,28,30)(H,29,31)/b27-14+.
What are the key properties of N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 557.39 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126255223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).