(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide

C26H33BrN2O3 — CID 100520276

IUPAC(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESCc1cc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)ccc1Br
InChIInChI=1S/C26H33BrN2O3/c1-19-17-23(13-14-24(19)27)32-18-25(30)29(16-15-21-9-5-3-6-10-21)20(2)26(31)28-22-11-7-4-8-12-22/h3,5-6,9-10,13-14,17,20,22H,4,7-8,11-12,15-16,18H2,1-2H3,(H,28,31)/t20-/m0/s1
InChIKeyQQSAIJWCWQKTGW-FQEVSTJZSA-N
MW501.47 g/mol
LogP5.05
Rot. Bonds9

About (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide

(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide (PubChem CID 100520276) has the molecular formula C26H33BrN2O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
PubChem CID100520276
Molecular FormulaC26H33BrN2O3
Molecular Weight501.47 g/mol
Exact Mass500.17
IUPAC Name(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESCc1cc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)ccc1Br
InChIInChI=1S/C26H33BrN2O3/c1-19-17-23(13-14-24(19)27)32-18-25(30)29(16-15-21-9-5-3-6-10-21)20(2)26(31)28-22-11-7-4-8-12-22/h3,5-6,9-10,13-14,17,20,22H,4,7-8,11-12,15-16,18H2,1-2H3,(H,28,31)/t20-/m0/s1
InChIKeyQQSAIJWCWQKTGW-FQEVSTJZSA-N
XLogP5.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132723771
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132617735
(2S)-N-cyclohexyl-2-[2-phenylethyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 100520603
2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175724
2-[benzyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 132947942
N-cyclopentyl-2-[[2-(2-methylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 132985880
(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
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132723773
(2R)-N-cyclohexyl-2-[2-phenylethyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 100520633
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598549
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100606971

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide (CID 100520276) is (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide is Cc1cc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)ccc1Br.
What is the InChIKey of (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The InChIKey is QQSAIJWCWQKTGW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33BrN2O3/c1-19-17-23(13-14-24(19)27)32-18-25(30)29(16-15-21-9-5-3-6-10-21)20(2)26(31)28-22-11-7-4-8-12-22/h3,5-6,9-10,13-14,17,20,22H,4,7-8,11-12,15-16,18H2,1-2H3,(H,28,31)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide has a molecular weight of 501.47 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100520276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).