3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide

C14H17NO3 — CID 115999776

IUPAC3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide
SMILESCOCCNC(=O)c1cc(C)cc(C#CCO)c1
InChIInChI=1S/C14H17NO3/c1-11-8-12(4-3-6-16)10-13(9-11)14(17)15-5-7-18-2/h8-10,16H,5-7H2,1-2H3,(H,15,17)
InChIKeyMYFACWZEBCOMIE-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.72
Rot. Bonds4

About 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide

3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide (PubChem CID 115999776) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide
PubChem CID115999776
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide
SMILESCOCCNC(=O)c1cc(C)cc(C#CCO)c1
InChIInChI=1S/C14H17NO3/c1-11-8-12(4-3-6-16)10-13(9-11)14(17)15-5-7-18-2/h8-10,16H,5-7H2,1-2H3,(H,15,17)
InChIKeyMYFACWZEBCOMIE-UHFFFAOYSA-N
XLogP0.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide
CID 115999826
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate
CID 115999968
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-(1-methylcyclopropyl)benzamide
CID 113485875
5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide
CID 65311317
N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 115999862
N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide
CID 155330317
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 106217813
3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide
CID 115999769
N-ethyl-3-(3-hydroxyprop-1-ynyl)-5-methyl-N-(2-methylpropyl)benzamide
CID 115999998
3-bromo-N-[2-(2-methoxyethoxy)ethyl]-5-methylbenzamide
CID 104852583
N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 115999982
3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutan-2-yl)benzamide
CID 115999918

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide (CID 115999776) is 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide is COCCNC(=O)c1cc(C)cc(C#CCO)c1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide?
The InChIKey is MYFACWZEBCOMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-11-8-12(4-3-6-16)10-13(9-11)14(17)15-5-7-18-2/h8-10,16H,5-7H2,1-2H3,(H,15,17).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide?
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide has a molecular weight of 247.29 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide is sourced from PubChem (CID 115999776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).