(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C28H37BrN2O3 — CID 100533728

IUPAC(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC2CCCCC2)c(Br)c1
InChIInChI=1S/C28H37BrN2O3/c1-4-21-15-16-26(24(29)17-21)34-19-27(32)31(18-22-12-10-9-11-20(22)3)25(5-2)28(33)30-23-13-7-6-8-14-23/h9-12,15-17,23,25H,4-8,13-14,18-19H2,1-3H3,(H,30,33)/t25-/m0/s1
InChIKeyKRGBJUKBRVFWAZ-VWLOTQADSA-N
MW529.52 g/mol
LogP5.96
Rot. Bonds10

About (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100533728) has the molecular formula C28H37BrN2O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100533728
Molecular FormulaC28H37BrN2O3
Molecular Weight529.52 g/mol
Exact Mass528.20
IUPAC Name(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC2CCCCC2)c(Br)c1
InChIInChI=1S/C28H37BrN2O3/c1-4-21-15-16-26(24(29)17-21)34-19-27(32)31(18-22-12-10-9-11-20(22)3)25(5-2)28(33)30-23-13-7-6-8-14-23/h9-12,15-17,23,25H,4-8,13-14,18-19H2,1-3H3,(H,30,33)/t25-/m0/s1
InChIKeyKRGBJUKBRVFWAZ-VWLOTQADSA-N
XLogP5.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132619533
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100610070
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174691
N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132613118
N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132614709
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100533637
2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132619549
N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132615742
2-[benzyl-[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 132617746
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132627979
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251152
(2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100533359

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100533728) is (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC2CCCCC2)c(Br)c1.
What is the InChIKey of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is KRGBJUKBRVFWAZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H37BrN2O3/c1-4-21-15-16-26(24(29)17-21)34-19-27(32)31(18-22-12-10-9-11-20(22)3)25(5-2)28(33)30-23-13-7-6-8-14-23/h9-12,15-17,23,25H,4-8,13-14,18-19H2,1-3H3,(H,30,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 529.52 g/mol, XLogP of 5.96, 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-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100533728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).