2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-butylpropanamide

C26H35BrN2O3 — CID 132726293

IUPAC2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C26H35BrN2O3/c1-5-6-15-28-26(31)20(4)29(16-14-21-10-8-7-9-11-21)25(30)18-32-24-13-12-22(19(2)3)17-23(24)27/h7-13,17,19-20H,5-6,14-16,18H2,1-4H3,(H,28,31)
InChIKeyHALSQBUHGCLZGP-UHFFFAOYSA-N
MW503.48 g/mol
LogP5.33
Rot. Bonds12

About 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-butylpropanamide

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-butylpropanamide (PubChem CID 132726293) has the molecular formula C26H35BrN2O3 and a molecular weight of 503.48 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
PubChem CID132726293
Molecular FormulaC26H35BrN2O3
Molecular Weight503.48 g/mol
Exact Mass502.18
IUPAC Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C26H35BrN2O3/c1-5-6-15-28-26(31)20(4)29(16-14-21-10-8-7-9-11-21)25(30)18-32-24-13-12-22(19(2)3)17-23(24)27/h7-13,17,19-20H,5-6,14-16,18H2,1-4H3,(H,28,31)
InChIKeyHALSQBUHGCLZGP-UHFFFAOYSA-N
XLogP5.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132740524
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100589820
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100596361
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide
CID 132728321
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132625742
(2S)-2-[2-phenylethyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylpropanamide
CID 100534858
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132620625
2-[(3-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132625209
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100686523
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132679559
2-[[2-(2,4-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132660352
N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 132727940

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-butylpropanamide (CID 132726293) is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-butylpropanamide?
The InChIKey is HALSQBUHGCLZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN2O3/c1-5-6-15-28-26(31)20(4)29(16-14-21-10-8-7-9-11-21)25(30)18-32-24-13-12-22(19(2)3)17-23(24)27/h7-13,17,19-20H,5-6,14-16,18H2,1-4H3,(H,28,31).
What are the key properties of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-butylpropanamide?
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-butylpropanamide has a molecular weight of 503.48 g/mol, XLogP of 5.33, 12 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]-(2-phenylethyl)amino]-N-butylpropanamide is sourced from PubChem (CID 132726293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).