2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide

C23H22Cl2N2O3 — CID 5022437

IUPAC2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide
SMILESCCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Cl)c2)cc1
InChIInChI=1S/C23H22Cl2N2O3/c1-2-29-20-10-8-18(9-11-20)26-14-16-3-12-22(21(25)13-16)30-15-23(28)27-19-6-4-17(24)5-7-19/h3-13,26H,2,14-15H2,1H3,(H,27,28)
InChIKeyRQJVTGOUCXHDQT-UHFFFAOYSA-N
MW445.35 g/mol
LogP6.02
Rot. Bonds9

About 2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide

2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 5022437) has the molecular formula C23H22Cl2N2O3 and a molecular weight of 445.35 g/mol. Its IUPAC name is 2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide
PubChem CID5022437
Molecular FormulaC23H22Cl2N2O3
Molecular Weight445.35 g/mol
Exact Mass444.10
IUPAC Name2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide
SMILESCCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Cl)c2)cc1
InChIInChI=1S/C23H22Cl2N2O3/c1-2-29-20-10-8-18(9-11-20)26-14-16-3-12-22(21(25)13-16)30-15-23(28)27-19-6-4-17(24)5-7-19/h3-13,26H,2,14-15H2,1H3,(H,27,28)
InChIKeyRQJVTGOUCXHDQT-UHFFFAOYSA-N
XLogP6.02
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-4-[(4-chloroanilino)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 4553213
2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 4308481
2-[2-chloro-4-[(4-ethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 3999969
2-[4-(anilinomethyl)-2-chlorophenoxy]-N-(4-methylphenyl)acetamide
CID 4593347
2-[4-[(4-ethoxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 5187381
2-[2-chloro-4-[(3-chloro-4-methylanilino)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126267103
2-[4-[(4-chloroanilino)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126272760
N-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126118107
2-[4-[(5-chloro-2-methylanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126384345
2-[2-bromo-4-[(4-chloroanilino)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126262894
N-[4-[(4-chlorophenyl)methylamino]phenyl]-2-phenoxyacetamide
CID 112982593
N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 1039828

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 5022437) is 2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide is CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Cl)c2)cc1.
What is the InChIKey of 2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide?
The InChIKey is RQJVTGOUCXHDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3/c1-2-29-20-10-8-18(9-11-20)26-14-16-3-12-22(21(25)13-16)30-15-23(28)27-19-6-4-17(24)5-7-19/h3-13,26H,2,14-15H2,1H3,(H,27,28).
What are the key properties of 2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide?
2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 445.35 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 5022437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).