2-(2-bromo-4-chlorophenoxy)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]propanamide

C21H22BrClN2O3 — CID 55643696

IUPAC2-(2-bromo-4-chlorophenoxy)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESCc1cccc(C(=O)N2CCCC2)c1NC(=O)C(C)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C21H22BrClN2O3/c1-13-6-5-7-16(21(27)25-10-3-4-11-25)19(13)24-20(26)14(2)28-18-9-8-15(23)12-17(18)22/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,24,26)
InChIKeyWDZDNKKEGIMXNG-UHFFFAOYSA-N
MW465.78 g/mol
LogP5.05
Rot. Bonds5

About 2-(2-bromo-4-chlorophenoxy)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]propanamide

2-(2-bromo-4-chlorophenoxy)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]propanamide (PubChem CID 55643696) has the molecular formula C21H22BrClN2O3 and a molecular weight of 465.78 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]propanamide
PubChem CID55643696
Molecular FormulaC21H22BrClN2O3
Molecular Weight465.78 g/mol
Exact Mass464.05
IUPAC Name2-(2-bromo-4-chlorophenoxy)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESCc1cccc(C(=O)N2CCCC2)c1NC(=O)C(C)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C21H22BrClN2O3/c1-13-6-5-7-16(21(27)25-10-3-4-11-25)19(13)24-20(26)14(2)28-18-9-8-15(23)12-17(18)22/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,24,26)
InChIKeyWDZDNKKEGIMXNG-UHFFFAOYSA-N
XLogP5.05
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 ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-bromo-4-chlorophenoxy)-N-(2-ethyl-6-methylphenyl)propanamide
CID 40771361
2-(2-bromo-4-chlorophenoxy)-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 17196402
2-(2-bromo-4-chlorophenoxy)-N-[3-(morpholine-4-carbonyl)phenyl]propanamide
CID 17205542
2,5-dichloro-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55643315
(2S)-2-(2,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)propanamide
CID 6922800
2-(2-bromo-4-chlorophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 4981315
(2R)-2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropanamide
CID 40773106
2-[[(2R)-2-(2-bromo-4-chlorophenoxy)propanoyl]amino]benzamide
CID 40771324
(2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide
CID 94012360
2-(2,6-dimethylphenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 4958532
2-(2-bromo-4-chlorophenoxy)-N-(3-fluorophenyl)propanamide
CID 54788434
2-(2-bromo-4-methylphenoxy)-N-(2-ethyl-6-methylphenyl)propanamide
CID 55523747

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]propanamide (CID 55643696) is 2-(2-bromo-4-chlorophenoxy)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]propanamide.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]propanamide is Cc1cccc(C(=O)N2CCCC2)c1NC(=O)C(C)Oc1ccc(Cl)cc1Br.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The InChIKey is WDZDNKKEGIMXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN2O3/c1-13-6-5-7-16(21(27)25-10-3-4-11-25)19(13)24-20(26)14(2)28-18-9-8-15(23)12-17(18)22/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,24,26).
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]propanamide?
2-(2-bromo-4-chlorophenoxy)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]propanamide has a molecular weight of 465.78 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]propanamide is sourced from PubChem (CID 55643696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).