2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide

C23H22BrClN2O3 — CID 4308481

IUPAC2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
SMILESCCOc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H22BrClN2O3/c1-2-29-22-13-16(14-26-19-8-4-17(24)5-9-19)3-12-21(22)30-15-23(28)27-20-10-6-18(25)7-11-20/h3-13,26H,2,14-15H2,1H3,(H,27,28)
InChIKeyJOSLMSQPQCJPTF-UHFFFAOYSA-N
MW489.80 g/mol
LogP6.13
Rot. Bonds9

About 2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide

2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 4308481) has the molecular formula C23H22BrClN2O3 and a molecular weight of 489.80 g/mol. Its IUPAC name is 2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
PubChem CID4308481
Molecular FormulaC23H22BrClN2O3
Molecular Weight489.80 g/mol
Exact Mass488.05
IUPAC Name2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
SMILESCCOc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H22BrClN2O3/c1-2-29-22-13-16(14-26-19-8-4-17(24)5-9-19)3-12-21(22)30-15-23(28)27-20-10-6-18(25)7-11-20/h3-13,26H,2,14-15H2,1H3,(H,27,28)
InChIKeyJOSLMSQPQCJPTF-UHFFFAOYSA-N
XLogP6.13
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.80
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(5-chloro-2-methylanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126384345
2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 5022437
2-[4-[(4-acetamidoanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539076
2-[4-[(2,5-dichloroanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539468
2-[4-[(3-chloro-4-methylanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126273143
2-[2-bromo-4-[(4-bromoanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539484
2-[4-[(5-chloro-2-methylanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126254566
2-[2-bromo-4-[(4-chloroanilino)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126262894
N-(4-chlorophenyl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 1156887
2-[2-ethoxy-4-(methylaminomethyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 19589313
2-[2-bromo-4-[(4-bromoanilino)methyl]phenoxy]-N-phenylacetamide
CID 3910734
2-[4-[(3-chloroanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 3920331

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide (CID 4308481) is 2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide is CCOc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?
The InChIKey is JOSLMSQPQCJPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN2O3/c1-2-29-22-13-16(14-26-19-8-4-17(24)5-9-19)3-12-21(22)30-15-23(28)27-20-10-6-18(25)7-11-20/h3-13,26H,2,14-15H2,1H3,(H,27,28).
What are the key properties of 2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?
2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 489.80 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 4308481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).