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

C28H29ClIN3O6 — CID 126309260

IUPACN-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)cc1OCC
InChIInChI=1S/C28H29ClIN3O6/c1-5-37-23-10-8-19(13-24(23)38-6-2)28(35)33-31-15-18-11-22(30)27(25(12-18)36-4)39-16-26(34)32-20-9-7-17(3)21(29)14-20/h7-15H,5-6,16H2,1-4H3,(H,32,34)(H,33,35)/b31-15+
InChIKeyLLUKEOCNZBYQDI-IBBHUPRXSA-N
MW665.91 g/mol
LogP5.84
Rot. Bonds12

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

N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide (PubChem CID 126309260) has the molecular formula C28H29ClIN3O6 and a molecular weight of 665.91 g/mol. Its IUPAC name is N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
PubChem CID126309260
Molecular FormulaC28H29ClIN3O6
Molecular Weight665.91 g/mol
Exact Mass665.08
IUPAC NameN-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)cc1OCC
InChIInChI=1S/C28H29ClIN3O6/c1-5-37-23-10-8-19(13-24(23)38-6-2)28(35)33-31-15-18-11-22(30)27(25(12-18)36-4)39-16-26(34)32-20-9-7-17(3)21(29)14-20/h7-15H,5-6,16H2,1-4H3,(H,32,34)(H,33,35)/b31-15+
InChIKeyLLUKEOCNZBYQDI-IBBHUPRXSA-N
XLogP5.84
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.91
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126318859
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126318210
3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126333134
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126308714
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 126325443
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126322604
N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 126263181
N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126255223
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126316222
4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126200271
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4215049
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126161011

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide?
The IUPAC name of N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide (CID 126309260) is N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide?
The canonical SMILES for N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)cc1OCC.
What is the InChIKey of N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide?
The InChIKey is LLUKEOCNZBYQDI-IBBHUPRXSA-N. The full InChI is InChI=1S/C28H29ClIN3O6/c1-5-37-23-10-8-19(13-24(23)38-6-2)28(35)33-31-15-18-11-22(30)27(25(12-18)36-4)39-16-26(34)32-20-9-7-17(3)21(29)14-20/h7-15H,5-6,16H2,1-4H3,(H,32,34)(H,33,35)/b31-15+.
What are the key properties of N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide?
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide has a molecular weight of 665.91 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide is sourced from PubChem (CID 126309260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).