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

C27H35BrN2O3 — CID 100520359

IUPAC(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESCCc1ccc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c(Br)c1
InChIInChI=1S/C27H35BrN2O3/c1-3-21-14-15-25(24(28)18-21)33-19-26(31)30(17-16-22-10-6-4-7-11-22)20(2)27(32)29-23-12-8-5-9-13-23/h4,6-7,10-11,14-15,18,20,23H,3,5,8-9,12-13,16-17,19H2,1-2H3,(H,29,32)/t20-/m0/s1
InChIKeyVXBQROOBIVAYPG-FQEVSTJZSA-N
MW515.49 g/mol
LogP5.30
Rot. Bonds10

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

(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide (PubChem CID 100520359) has the molecular formula C27H35BrN2O3 and a molecular weight of 515.49 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
PubChem CID100520359
Molecular FormulaC27H35BrN2O3
Molecular Weight515.49 g/mol
Exact Mass514.18
IUPAC Name(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESCCc1ccc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c(Br)c1
InChIInChI=1S/C27H35BrN2O3/c1-3-21-14-15-25(24(28)18-21)33-19-26(31)30(17-16-22-10-6-4-7-11-22)20(2)27(32)29-23-12-8-5-9-13-23/h4,6-7,10-11,14-15,18,20,23H,3,5,8-9,12-13,16-17,19H2,1-2H3,(H,29,32)/t20-/m0/s1
InChIKeyVXBQROOBIVAYPG-FQEVSTJZSA-N
XLogP5.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100520367
2-[benzyl-[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 132617746
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100563748
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133175167
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
CID 132620435
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174691
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133199031
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132619533
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132625742
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132623828
(2R)-N-cyclohexyl-2-[[2-(2-fluorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 100521715
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100520276

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide (CID 100520359) is (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide is CCc1ccc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c(Br)c1.
What is the InChIKey of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The InChIKey is VXBQROOBIVAYPG-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35BrN2O3/c1-3-21-14-15-25(24(28)18-21)33-19-26(31)30(17-16-22-10-6-4-7-11-22)20(2)27(32)29-23-12-8-5-9-13-23/h4,6-7,10-11,14-15,18,20,23H,3,5,8-9,12-13,16-17,19H2,1-2H3,(H,29,32)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide has a molecular weight of 515.49 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100520359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).