(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide

C26H33BrN2O3 — CID 100565267

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)c(C)c1
InChIInChI=1S/C26H33BrN2O3/c1-18-12-13-24(19(2)14-18)32-17-25(30)29(16-21-8-7-9-22(27)15-21)20(3)26(31)28-23-10-5-4-6-11-23/h7-9,12-15,20,23H,4-6,10-11,16-17H2,1-3H3,(H,28,31)/t20-/m0/s1
InChIKeyGHHVGHWSNSAFSH-FQEVSTJZSA-N
MW501.47 g/mol
LogP5.31
Rot. Bonds8

About (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100565267) has the molecular formula C26H33BrN2O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100565267
Molecular FormulaC26H33BrN2O3
Molecular Weight501.47 g/mol
Exact Mass500.17
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)c(C)c1
InChIInChI=1S/C26H33BrN2O3/c1-18-12-13-24(19(2)14-18)32-17-25(30)29(16-21-8-7-9-22(27)15-21)20(3)26(31)28-23-10-5-4-6-11-23/h7-9,12-15,20,23H,4-6,10-11,16-17H2,1-3H3,(H,28,31)/t20-/m0/s1
InChIKeyGHHVGHWSNSAFSH-FQEVSTJZSA-N
XLogP5.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133196171
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100565119
2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194783
2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133198917
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100564371
(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
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100563702
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133199031
2-[(3-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133247270
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100630215
2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclopentylpropanamide
CID 133199063

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide (CID 100565267) is (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide is Cc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)c(C)c1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is GHHVGHWSNSAFSH-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33BrN2O3/c1-18-12-13-24(19(2)14-18)32-17-25(30)29(16-21-8-7-9-22(27)15-21)20(3)26(31)28-23-10-5-4-6-11-23/h7-9,12-15,20,23H,4-6,10-11,16-17H2,1-3H3,(H,28,31)/t20-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 501.47 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100565267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).