2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide

C24H30BrClN2O3 — CID 132620625

IUPAC2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C24H30BrClN2O3/c1-5-11-27-24(30)17(4)28(14-18-7-6-8-20(26)12-18)23(29)15-31-22-10-9-19(16(2)3)13-21(22)25/h6-10,12-13,16-17H,5,11,14-15H2,1-4H3,(H,27,30)
InChIKeyMWIOVSWQXAIIPH-UHFFFAOYSA-N
MW509.87 g/mol
LogP5.55
Rot. Bonds10

About 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132620625) has the molecular formula C24H30BrClN2O3 and a molecular weight of 509.87 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132620625
Molecular FormulaC24H30BrClN2O3
Molecular Weight509.87 g/mol
Exact Mass508.11
IUPAC Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C24H30BrClN2O3/c1-5-11-27-24(30)17(4)28(14-18-7-6-8-20(26)12-18)23(29)15-31-22-10-9-19(16(2)3)13-21(22)25/h6-10,12-13,16-17H,5,11,14-15H2,1-4H3,(H,27,30)
InChIKeyMWIOVSWQXAIIPH-UHFFFAOYSA-N
XLogP5.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.87
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132619665
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132617799
2-[(3-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132625209
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132740524
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133154263
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151981
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680313
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132677318
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132677067
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132682783
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609582
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132617538

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide (CID 132620625) is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)C)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is MWIOVSWQXAIIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrClN2O3/c1-5-11-27-24(30)17(4)28(14-18-7-6-8-20(26)12-18)23(29)15-31-22-10-9-19(16(2)3)13-21(22)25/h6-10,12-13,16-17H,5,11,14-15H2,1-4H3,(H,27,30).
What are the key properties of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 509.87 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132620625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).