N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide

C17H21NO2 — CID 25257609

IUPACN-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CCC[C@](O)(C#Cc2cccc(C)c2)C1
InChIInChI=1S/C17H21NO2/c1-13-5-3-6-15(11-13)8-10-17(20)9-4-7-16(12-17)18-14(2)19/h3,5-6,11,16,20H,4,7,9,12H2,1-2H3,(H,18,19)/t16-,17+/m1/s1
InChIKeyGWKUSCMPEHTLOL-SJORKVTESA-N
MW271.36 g/mol
LogP2.16
Rot. Bonds1

About N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide

N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide (PubChem CID 25257609) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide
PubChem CID25257609
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC NameN-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CCC[C@](O)(C#Cc2cccc(C)c2)C1
InChIInChI=1S/C17H21NO2/c1-13-5-3-6-15(11-13)8-10-17(20)9-4-7-16(12-17)18-14(2)19/h3,5-6,11,16,20H,4,7,9,12H2,1-2H3,(H,18,19)/t16-,17+/m1/s1
InChIKeyGWKUSCMPEHTLOL-SJORKVTESA-N
XLogP2.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
CID 25257612
N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide
CID 90747564
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-methylbenzamide
CID 11960231
N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 66869412
(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68619248
methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
CID 142673580
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide
CID 66869418
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide
CID 90769703
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide
CID 91256889
1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68618718
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide
CID 91073018
2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide
CID 161152047

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide?
The IUPAC name of N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide (CID 25257609) is N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide?
The canonical SMILES for N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide is CC(=O)N[C@@H]1CCC[C@](O)(C#Cc2cccc(C)c2)C1.
What is the InChIKey of N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide?
The InChIKey is GWKUSCMPEHTLOL-SJORKVTESA-N. The full InChI is InChI=1S/C17H21NO2/c1-13-5-3-6-15(11-13)8-10-17(20)9-4-7-16(12-17)18-14(2)19/h3,5-6,11,16,20H,4,7,9,12H2,1-2H3,(H,18,19)/t16-,17+/m1/s1.
What are the key properties of N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide?
N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide has a molecular weight of 271.36 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide is sourced from PubChem (CID 25257609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).