N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide

C26H28ClIN2O4 — CID 126277621

IUPACN-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide
SMILESCCOc1ccc(NCc2cc(I)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OCC)c2)cc1
InChIInChI=1S/C26H28ClIN2O4/c1-4-32-21-10-8-19(9-11-21)29-15-18-12-23(28)26(24(13-18)33-5-2)34-16-25(31)30-20-7-6-17(3)22(27)14-20/h6-14,29H,4-5,15-16H2,1-3H3,(H,30,31)
InChIKeyLEUAMOYXMHCSRR-UHFFFAOYSA-N
MW594.88 g/mol
LogP6.68
Rot. Bonds11

About N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide

N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide (PubChem CID 126277621) has the molecular formula C26H28ClIN2O4 and a molecular weight of 594.88 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide
PubChem CID126277621
Molecular FormulaC26H28ClIN2O4
Molecular Weight594.88 g/mol
Exact Mass594.08
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide
SMILESCCOc1ccc(NCc2cc(I)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OCC)c2)cc1
InChIInChI=1S/C26H28ClIN2O4/c1-4-32-21-10-8-19(9-11-21)29-15-18-12-23(28)26(24(13-18)33-5-2)34-16-25(31)30-20-7-6-17(3)22(27)14-20/h6-14,29H,4-5,15-16H2,1-3H3,(H,30,31)
InChIKeyLEUAMOYXMHCSRR-UHFFFAOYSA-N
XLogP6.68
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.88
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide
CID 126256639
2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126259843
2-[4-[(3-chloro-4-methylanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126273143
N-(3-chloro-4-methylphenyl)-3-(4-ethoxyanilino)propanamide
CID 109038619
2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439
2-[4-[(4-chloroanilino)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126272760
4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol
CID 126127801
2-[4-[(3-chloroanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 3920331
2-[2-chloro-4-[(3,4-dichloroanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539336
2-[4-[(5-chloro-2-methylanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126254566
2-[2-chloro-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539432
N-(3-chloro-4-methylphenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide
CID 126272692

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide (CID 126277621) is N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide is CCOc1ccc(NCc2cc(I)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OCC)c2)cc1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide?
The InChIKey is LEUAMOYXMHCSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClIN2O4/c1-4-32-21-10-8-19(9-11-21)29-15-18-12-23(28)26(24(13-18)33-5-2)34-16-25(31)30-20-7-6-17(3)22(27)14-20/h6-14,29H,4-5,15-16H2,1-3H3,(H,30,31).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide?
N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide has a molecular weight of 594.88 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide is sourced from PubChem (CID 126277621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).