3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide

C29H32IN3O6 — CID 126325443

IUPAC3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)cc1OCC
InChIInChI=1S/C29H32IN3O6/c1-5-13-38-24-12-9-21(16-25(24)37-6-2)29(35)33-31-17-20-14-23(30)28(26(15-20)36-4)39-18-27(34)32-22-10-7-19(3)8-11-22/h7-12,14-17H,5-6,13,18H2,1-4H3,(H,32,34)(H,33,35)/b31-17+
InChIKeyDAVVEPDSLGGPKB-KBVAKVRCSA-N
MW645.49 g/mol
LogP5.58
Rot. Bonds13

About 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide

3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide (PubChem CID 126325443) has the molecular formula C29H32IN3O6 and a molecular weight of 645.49 g/mol. Its IUPAC name is 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound Name3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide
PubChem CID126325443
Molecular FormulaC29H32IN3O6
Molecular Weight645.49 g/mol
Exact Mass645.13
IUPAC Name3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)cc1OCC
InChIInChI=1S/C29H32IN3O6/c1-5-13-38-24-12-9-21(16-25(24)37-6-2)29(35)33-31-17-20-14-23(30)28(26(15-20)36-4)39-18-27(34)32-22-10-7-19(3)8-11-22/h7-12,14-17H,5-6,13,18H2,1-4H3,(H,32,34)(H,33,35)/b31-17+
InChIKeyDAVVEPDSLGGPKB-KBVAKVRCSA-N
XLogP5.58
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.49
LogP ≤ 55.58
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

3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126333134
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126322604
3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126320076
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126262323
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126315454
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126307211
3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 126329810
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309260
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-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126266022
3-ethoxy-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126366956
N-[(E)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126318595

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The IUPAC name of 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide (CID 126325443) is 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The canonical SMILES for 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)cc1OCC.
What is the InChIKey of 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The InChIKey is DAVVEPDSLGGPKB-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H32IN3O6/c1-5-13-38-24-12-9-21(16-25(24)37-6-2)29(35)33-31-17-20-14-23(30)28(26(15-20)36-4)39-18-27(34)32-22-10-7-19(3)8-11-22/h7-12,14-17H,5-6,13,18H2,1-4H3,(H,32,34)(H,33,35)/b31-17+.
What are the key properties of 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide?
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide has a molecular weight of 645.49 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 126325443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).