N-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide

C21H22BrClN2O3 — CID 4937939

IUPACN-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Br)cc1Cl)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C21H22BrClN2O3/c22-15-9-10-19(17(23)13-15)28-14-20(26)24-18-8-4-3-7-16(18)21(27)25-11-5-1-2-6-12-25/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,24,26)
InChIKeyRJDWTUOIBKZMTN-UHFFFAOYSA-N
MW465.78 g/mol
LogP5.14
Rot. Bonds5

About N-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide

N-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide (PubChem CID 4937939) has the molecular formula C21H22BrClN2O3 and a molecular weight of 465.78 g/mol. Its IUPAC name is N-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide
PubChem CID4937939
Molecular FormulaC21H22BrClN2O3
Molecular Weight465.78 g/mol
Exact Mass464.05
IUPAC NameN-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Br)cc1Cl)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C21H22BrClN2O3/c22-15-9-10-19(17(23)13-15)28-14-20(26)24-18-8-4-3-7-16(18)21(27)25-11-5-1-2-6-12-25/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,24,26)
InChIKeyRJDWTUOIBKZMTN-UHFFFAOYSA-N
XLogP5.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.78
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-propan-2-ylphenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 17188929
2-(2-chloro-4-fluorophenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 46419749
2-(4-bromo-2-propan-2-ylphenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 17188921
2-(4-bromo-2-tert-butylphenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 17051639
2-(6-bromonaphthalen-2-yl)oxy-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 55770978
2-(2-bromo-4-ethylphenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 4932497
2-(4-bromo-2-chlorophenoxy)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 26161547
N-(2-chlorophenyl)-2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126252562
N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methoxyphenoxy)acetamide
CID 4937891
3-chloro-4-ethoxy-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 100774361
2-(4-bromo-2-chlorophenoxy)-N-(2-phenylphenyl)acetamide
CID 2234948
2-[2-(azepane-1-carbonyl)phenoxy]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 17466964

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide?
The IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide (CID 4937939) is N-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide.
What is the SMILES notation for N-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide?
The canonical SMILES for N-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide is O=C(COc1ccc(Br)cc1Cl)Nc1ccccc1C(=O)N1CCCCCC1.
What is the InChIKey of N-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide?
The InChIKey is RJDWTUOIBKZMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN2O3/c22-15-9-10-19(17(23)13-15)28-14-20(26)24-18-8-4-3-7-16(18)21(27)25-11-5-1-2-6-12-25/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,24,26).
What are the key properties of N-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide?
N-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide has a molecular weight of 465.78 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide is sourced from PubChem (CID 4937939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).