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

C29H39BrN2O3 — CID 132625742

IUPAC2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C29H39BrN2O3/c1-4-26(29(34)31-24-13-9-6-10-14-24)32(18-17-22-11-7-5-8-12-22)28(33)20-35-27-16-15-23(21(2)3)19-25(27)30/h5,7-8,11-12,15-16,19,21,24,26H,4,6,9-10,13-14,17-18,20H2,1-3H3,(H,31,34)
InChIKeyRYUJLOVZRJDWGL-UHFFFAOYSA-N
MW543.55 g/mol
LogP6.25
Rot. Bonds11

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

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide (PubChem CID 132625742) has the molecular formula C29H39BrN2O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
PubChem CID132625742
Molecular FormulaC29H39BrN2O3
Molecular Weight543.55 g/mol
Exact Mass542.21
IUPAC Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C29H39BrN2O3/c1-4-26(29(34)31-24-13-9-6-10-14-24)32(18-17-22-11-7-5-8-12-22)28(33)20-35-27-16-15-23(21(2)3)19-25(27)30/h5,7-8,11-12,15-16,19,21,24,26H,4,6,9-10,13-14,17-18,20H2,1-3H3,(H,31,34)
InChIKeyRYUJLOVZRJDWGL-UHFFFAOYSA-N
XLogP6.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide with MolForge

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Related Compounds

(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100592502
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100520359
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100520367
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100580432
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132632755
(2R)-N-cyclohexyl-2-[2-phenylethyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide
CID 100607646
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132726293
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100619711
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100604374
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100619693
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176479
(2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide
CID 100606311

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide (CID 132625742) is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)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-cyclohexylbutanamide?
The InChIKey is RYUJLOVZRJDWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BrN2O3/c1-4-26(29(34)31-24-13-9-6-10-14-24)32(18-17-22-11-7-5-8-12-22)28(33)20-35-27-16-15-23(21(2)3)19-25(27)30/h5,7-8,11-12,15-16,19,21,24,26H,4,6,9-10,13-14,17-18,20H2,1-3H3,(H,31,34).
What are the key properties of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide has a molecular weight of 543.55 g/mol, XLogP of 6.25, 11 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-cyclohexylbutanamide is sourced from PubChem (CID 132625742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).