2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide

C24H31ClN2O3 — CID 129453545

IUPAC2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide
SMILESCc1cc(OC[C@]2(O)CCCN(CC(=O)NCCc3ccccc3)C2)cc(C)c1Cl
InChIInChI=1S/C24H31ClN2O3/c1-18-13-21(14-19(2)23(18)25)30-17-24(29)10-6-12-27(16-24)15-22(28)26-11-9-20-7-4-3-5-8-20/h3-5,7-8,13-14,29H,6,9-12,15-17H2,1-2H3,(H,26,28)/t24-/m0/s1
InChIKeyAZJNWYHTRXUAOH-DEOSSOPVSA-N
MW430.98 g/mol
LogP3.52
Rot. Bonds8

About 2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide

2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 129453545) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide
PubChem CID129453545
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Name2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide
SMILESCc1cc(OC[C@]2(O)CCCN(CC(=O)NCCc3ccccc3)C2)cc(C)c1Cl
InChIInChI=1S/C24H31ClN2O3/c1-18-13-21(14-19(2)23(18)25)30-17-24(29)10-6-12-27(16-24)15-22(28)26-11-9-20-7-4-3-5-8-20/h3-5,7-8,13-14,29H,6,9-12,15-17H2,1-2H3,(H,26,28)/t24-/m0/s1
InChIKeyAZJNWYHTRXUAOH-DEOSSOPVSA-N
XLogP3.52
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide 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-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 132766898
2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(2-phenylethyl)acetamide
CID 155991932
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one
CID 155991385
2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide
CID 155991968
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol
CID 155992351
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-phenylpropanamide
CID 113103062
N-(5-fluoro-2-methylphenyl)-2-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 155991884
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(3-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol
CID 132768212
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone
CID 155991273
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155991278
N-[4-(difluoromethoxy)phenyl]-2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 155991987
2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 155991983

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide (CID 129453545) is 2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide is Cc1cc(OC[C@]2(O)CCCN(CC(=O)NCCc3ccccc3)C2)cc(C)c1Cl.
What is the InChIKey of 2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is AZJNWYHTRXUAOH-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-18-13-21(14-19(2)23(18)25)30-17-24(29)10-6-12-27(16-24)15-22(28)26-11-9-20-7-4-3-5-8-20/h3-5,7-8,13-14,29H,6,9-12,15-17H2,1-2H3,(H,26,28)/t24-/m0/s1.
What are the key properties of 2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide?
2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 430.98 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 129453545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).