2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide

C26H35BrN2O3 — CID 132726265

IUPAC2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(CC)cc1Br
InChIInChI=1S/C26H35BrN2O3/c1-5-8-14-28-26(31)23(7-3)29(17-21-11-9-10-19(4)15-21)25(30)18-32-24-13-12-20(6-2)16-22(24)27/h9-13,15-16,23H,5-8,14,17-18H2,1-4H3,(H,28,31)
InChIKeyGLSDCXZRGGETNG-UHFFFAOYSA-N
MW503.48 g/mol
LogP5.42
Rot. Bonds12

About 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132726265) has the molecular formula C26H35BrN2O3 and a molecular weight of 503.48 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
PubChem CID132726265
Molecular FormulaC26H35BrN2O3
Molecular Weight503.48 g/mol
Exact Mass502.18
IUPAC Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(CC)cc1Br
InChIInChI=1S/C26H35BrN2O3/c1-5-8-14-28-26(31)23(7-3)29(17-21-11-9-10-19(4)15-21)25(30)18-32-24-13-12-20(6-2)16-22(24)27/h9-13,15-16,23H,5-8,14,17-18H2,1-4H3,(H,28,31)
InChIKeyGLSDCXZRGGETNG-UHFFFAOYSA-N
XLogP5.42
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 ≤ 55.42
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

(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100596348
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132986531
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132730780
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680313
N-butyl-2-[(3-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132715907
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132730775
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100596361
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100601927
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207245
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581840
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132944237
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132943910

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide (CID 132726265) is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(CC)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?
The InChIKey is GLSDCXZRGGETNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN2O3/c1-5-8-14-28-26(31)23(7-3)29(17-21-11-9-10-19(4)15-21)25(30)18-32-24-13-12-20(6-2)16-22(24)27/h9-13,15-16,23H,5-8,14,17-18H2,1-4H3,(H,28,31).
What are the key properties of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 503.48 g/mol, XLogP of 5.42, 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-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132726265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).