2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C25H33BrN2O3 — CID 132678173

IUPAC2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)COc1ccc(CC)cc1Br
InChIInChI=1S/C25H33BrN2O3/c1-4-15-27-25(30)22(6-3)28(16-14-20-10-8-7-9-11-20)24(29)18-31-23-13-12-19(5-2)17-21(23)26/h7-13,17,22H,4-6,14-16,18H2,1-3H3,(H,27,30)
InChIKeySMGSVJASQYIYDC-UHFFFAOYSA-N
MW489.45 g/mol
LogP4.77
Rot. Bonds12

About 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 132678173) has the molecular formula C25H33BrN2O3 and a molecular weight of 489.45 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID132678173
Molecular FormulaC25H33BrN2O3
Molecular Weight489.45 g/mol
Exact Mass488.17
IUPAC Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)COc1ccc(CC)cc1Br
InChIInChI=1S/C25H33BrN2O3/c1-4-15-27-25(30)22(6-3)28(16-14-20-10-8-7-9-11-20)24(29)18-31-23-13-12-19(5-2)17-21(23)26/h7-13,17,22H,4-6,14-16,18H2,1-3H3,(H,27,30)
InChIKeySMGSVJASQYIYDC-UHFFFAOYSA-N
XLogP4.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132679381
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide
CID 132728321
(2S)-2-[[2-(4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635735
(2S)-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100626355
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132677307
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581840
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100601927
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635163
2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide
CID 132677352
2-[2-phenylethyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132667474
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100520367
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100520359

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 132678173) is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)COc1ccc(CC)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is SMGSVJASQYIYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O3/c1-4-15-27-25(30)22(6-3)28(16-14-20-10-8-7-9-11-20)24(29)18-31-23-13-12-19(5-2)17-21(23)26/h7-13,17,22H,4-6,14-16,18H2,1-3H3,(H,27,30).
What are the key properties of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 489.45 g/mol, XLogP of 4.77, 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]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 132678173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).