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

C25H23ClIN3O4 — CID 126270773

IUPAC4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(Cl)cc2)cc(I)c1OCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C25H23ClIN3O4/c1-15-5-4-6-21(16(15)2)29-23(31)14-34-24-20(27)11-17(12-22(24)33-3)13-28-30-25(32)18-7-9-19(26)10-8-18/h4-13H,14H2,1-3H3,(H,29,31)(H,30,32)/b28-13+
InChIKeyLIMZSNHHTDAODX-XODNFHPESA-N
MW591.83 g/mol
LogP5.35
Rot. Bonds8

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

4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide (PubChem CID 126270773) has the molecular formula C25H23ClIN3O4 and a molecular weight of 591.83 g/mol. Its IUPAC name is 4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
PubChem CID126270773
Molecular FormulaC25H23ClIN3O4
Molecular Weight591.83 g/mol
Exact Mass591.04
IUPAC Name4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(Cl)cc2)cc(I)c1OCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C25H23ClIN3O4/c1-15-5-4-6-21(16(15)2)29-23(31)14-34-24-20(27)11-17(12-22(24)33-3)13-28-30-25(32)18-7-9-19(26)10-8-18/h4-13H,14H2,1-3H3,(H,29,31)(H,30,32)/b28-13+
InChIKeyLIMZSNHHTDAODX-XODNFHPESA-N
XLogP5.35
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.83
LogP ≤ 55.35
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

4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126200271
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126278513
4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 126262186
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126254737
N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126269144
4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126260102
N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126255223
ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 3376080
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 126165535
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126266022
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126365368
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 126268032

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide (CID 126270773) is 4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccc(Cl)cc2)cc(I)c1OCC(=O)Nc1cccc(C)c1C.
What is the InChIKey of 4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is LIMZSNHHTDAODX-XODNFHPESA-N. The full InChI is InChI=1S/C25H23ClIN3O4/c1-15-5-4-6-21(16(15)2)29-23(31)14-34-24-20(27)11-17(12-22(24)33-3)13-28-30-25(32)18-7-9-19(26)10-8-18/h4-13H,14H2,1-3H3,(H,29,31)(H,30,32)/b28-13+.
What are the key properties of 4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 591.83 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126270773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).