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

C26H35BrN2O4 — CID 132730780

IUPAC2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(CC)cc1Br
InChIInChI=1S/C26H35BrN2O4/c1-5-8-15-28-26(31)23(7-3)29(17-20-9-12-21(32-4)13-10-20)25(30)18-33-24-14-11-19(6-2)16-22(24)27/h9-14,16,23H,5-8,15,17-18H2,1-4H3,(H,28,31)
InChIKeyZSKGPBMSLFUQMU-UHFFFAOYSA-N
MW519.48 g/mol
LogP5.12
Rot. Bonds13

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

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132730780) has the molecular formula C26H35BrN2O4 and a molecular weight of 519.48 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
PubChem CID132730780
Molecular FormulaC26H35BrN2O4
Molecular Weight519.48 g/mol
Exact Mass518.18
IUPAC Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(CC)cc1Br
InChIInChI=1S/C26H35BrN2O4/c1-5-8-15-28-26(31)23(7-3)29(17-20-9-12-21(32-4)13-10-20)25(30)18-33-24-14-11-19(6-2)16-22(24)27/h9-14,16,23H,5-8,15,17-18H2,1-4H3,(H,28,31)
InChIKeyZSKGPBMSLFUQMU-UHFFFAOYSA-N
XLogP5.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132726265
(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-(2-methylpropyl)butanamide
CID 132730775
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100507271
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132944237
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132681802
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100601927
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132737665
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621920
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621977
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100612731
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207245

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide (CID 132730780) is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(CC)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide?
The InChIKey is ZSKGPBMSLFUQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN2O4/c1-5-8-15-28-26(31)23(7-3)29(17-20-9-12-21(32-4)13-10-20)25(30)18-33-24-14-11-19(6-2)16-22(24)27/h9-14,16,23H,5-8,15,17-18H2,1-4H3,(H,28,31).
What are the key properties of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide?
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 519.48 g/mol, XLogP of 5.12, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132730780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).