N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide

C18H23NO2 — CID 106828212

IUPACN-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide
SMILESCc1ccc(C#CCO)c(NC(=O)C2(C)CCCCC2)c1
InChIInChI=1S/C18H23NO2/c1-14-8-9-15(7-6-12-20)16(13-14)19-17(21)18(2)10-4-3-5-11-18/h8-9,13,20H,3-5,10-12H2,1-2H3,(H,19,21)
InChIKeyFXUHNXSRAOVNBY-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.25
Rot. Bonds2

About N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide

N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide (PubChem CID 106828212) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide
PubChem CID106828212
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC NameN-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide
SMILESCc1ccc(C#CCO)c(NC(=O)C2(C)CCCCC2)c1
InChIInChI=1S/C18H23NO2/c1-14-8-9-15(7-6-12-20)16(13-14)19-17(21)18(2)10-4-3-5-11-18/h8-9,13,20H,3-5,10-12H2,1-2H3,(H,19,21)
InChIKeyFXUHNXSRAOVNBY-UHFFFAOYSA-N
XLogP3.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.25
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

N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828211
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide
CID 82766741
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828189
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-1-ethylcyclopentane-1-carboxamide
CID 82750507
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylcyclopentane-1-carboxamide
CID 81269570
N-(2,5-dimethylphenyl)-1-methylcyclohexane-1-carboxamide
CID 56695193
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]cyclobutanecarboxamide
CID 82767269
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]pyrrolidine-1-carboxamide
CID 82766359
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methylpropanamide
CID 82767041
1-cyclohexyl-3-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]urea
CID 82750019
1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea
CID 82766205
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 82746849

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide (CID 106828212) is N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide is Cc1ccc(C#CCO)c(NC(=O)C2(C)CCCCC2)c1.
What is the InChIKey of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is FXUHNXSRAOVNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-14-8-9-15(7-6-12-20)16(13-14)19-17(21)18(2)10-4-3-5-11-18/h8-9,13,20H,3-5,10-12H2,1-2H3,(H,19,21).
What are the key properties of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide?
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 285.39 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 106828212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).