2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide

C17H21NO3 — CID 71073945

IUPAC2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide
SMILESCOc1cccc(C#CC2(O)CCCC(CC(N)=O)C2)c1
InChIInChI=1S/C17H21NO3/c1-21-15-6-2-4-13(10-15)7-9-17(20)8-3-5-14(12-17)11-16(18)19/h2,4,6,10,14,20H,3,5,8,11-12H2,1H3,(H2,18,19)
InChIKeyDCRKZTXWFULGCF-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.84
Rot. Bonds3

About 2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide

2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide (PubChem CID 71073945) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide
PubChem CID71073945
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide
SMILESCOc1cccc(C#CC2(O)CCCC(CC(N)=O)C2)c1
InChIInChI=1S/C17H21NO3/c1-21-15-6-2-4-13(10-15)7-9-17(20)8-3-5-14(12-17)11-16(18)19/h2,4,6,10,14,20H,3,5,8,11-12H2,1H3,(H2,18,19)
InChIKeyDCRKZTXWFULGCF-UHFFFAOYSA-N
XLogP1.84
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate
CID 90890834
ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
CID 25257612
1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol
CID 25167361
methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
CID 142673580
N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide
CID 25257609
(1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 10850785
N,N-diethyl-3-(3-methoxyphenyl)prop-2-ynamide
CID 154716586
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 142763691
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-methylbenzamide
CID 11960231
1-(3-methoxyphenyl)-3-methylcyclohexan-1-ol
CID 60794651
3-(3-methoxyphenyl)-1-piperidin-1-ylprop-2-yn-1-one
CID 134965190
methyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate
CID 67483965

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide?
The IUPAC name of 2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide (CID 71073945) is 2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide?
The canonical SMILES for 2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide is COc1cccc(C#CC2(O)CCCC(CC(N)=O)C2)c1.
What is the InChIKey of 2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide?
The InChIKey is DCRKZTXWFULGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-15-6-2-4-13(10-15)7-9-17(20)8-3-5-14(12-17)11-16(18)19/h2,4,6,10,14,20H,3,5,8,11-12H2,1H3,(H2,18,19).
What are the key properties of 2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide?
2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide has a molecular weight of 287.36 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide is sourced from PubChem (CID 71073945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).