2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide

C27H38N2O3 — CID 110167409

IUPAC2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCCCCC[C@]1(O)CCN(CC(=O)Nc2ccc(C(C)C)cc2)C[C@@H]1Oc1ccccc1
InChIInChI=1S/C27H38N2O3/c1-4-5-9-16-27(31)17-18-29(19-25(27)32-24-10-7-6-8-11-24)20-26(30)28-23-14-12-22(13-15-23)21(2)3/h6-8,10-15,21,25,31H,4-5,9,16-20H2,1-3H3,(H,28,30)/t25-,27-/m0/s1
InChIKeyLCEPRHUSRANACX-BDYUSTAISA-N
MW438.61 g/mol
LogP5.21
Rot. Bonds10

About 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 110167409) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID110167409
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCCCCC[C@]1(O)CCN(CC(=O)Nc2ccc(C(C)C)cc2)C[C@@H]1Oc1ccccc1
InChIInChI=1S/C27H38N2O3/c1-4-5-9-16-27(31)17-18-29(19-25(27)32-24-10-7-6-8-11-24)20-26(30)28-23-14-12-22(13-15-23)21(2)3/h6-8,10-15,21,25,31H,4-5,9,16-20H2,1-3H3,(H,28,30)/t25-,27-/m0/s1
InChIKeyLCEPRHUSRANACX-BDYUSTAISA-N
XLogP5.21
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110167420
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]acetamide
CID 110167434
N-(2-ethylphenyl)-2-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]acetamide
CID 110162277
2-(3-methylpiperidin-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 22197766
2-[(3S)-3-aminopyrrolidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride
CID 119933876
2-(4-hydroxypiperidin-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 39902284
2-[(5S,6S)-6-hydroxy-1-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-8-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 110166571
2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid
CID 64618096
2-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 110167222
N-(2-ethylphenyl)-2-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]acetamide
CID 110162273
4-phenoxy-N-(4-propan-2-ylphenyl)butanamide
CID 21367289
N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetamide
CID 9259822

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 110167409) is 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide is CCCCC[C@]1(O)CCN(CC(=O)Nc2ccc(C(C)C)cc2)C[C@@H]1Oc1ccccc1.
What is the InChIKey of 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is LCEPRHUSRANACX-BDYUSTAISA-N. The full InChI is InChI=1S/C27H38N2O3/c1-4-5-9-16-27(31)17-18-29(19-25(27)32-24-10-7-6-8-11-24)20-26(30)28-23-14-12-22(13-15-23)21(2)3/h6-8,10-15,21,25,31H,4-5,9,16-20H2,1-3H3,(H,28,30)/t25-,27-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?
2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 438.61 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 110167409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).