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

C14H17NO3 — CID 65311317

IUPAC5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide
SMILESCOCCNC(=O)c1cc(C#CCO)ccc1C
InChIInChI=1S/C14H17NO3/c1-11-5-6-12(4-3-8-16)10-13(11)14(17)15-7-9-18-2/h5-6,10,16H,7-9H2,1-2H3,(H,15,17)
InChIKeyADCIBIIBMDAKDA-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.72
Rot. Bonds4

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

5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide (PubChem CID 65311317) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide
PubChem CID65311317
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide
SMILESCOCCNC(=O)c1cc(C#CCO)ccc1C
InChIInChI=1S/C14H17NO3/c1-11-5-6-12(4-3-8-16)10-13(11)14(17)15-7-9-18-2/h5-6,10,16H,7-9H2,1-2H3,(H,15,17)
InChIKeyADCIBIIBMDAKDA-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

5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310982
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60820953
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide
CID 115999776
N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65311364
N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65311282
2-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate
CID 83203645
5-(3-aminoprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310729
N-(2-methoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107019480
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
CID 79361001
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 65311338
5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide
CID 102700198
dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate
CID 155584054

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide (CID 65311317) is 5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide is COCCNC(=O)c1cc(C#CCO)ccc1C.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide?
The InChIKey is ADCIBIIBMDAKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-11-5-6-12(4-3-8-16)10-13(11)14(17)15-7-9-18-2/h5-6,10,16H,7-9H2,1-2H3,(H,15,17).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide?
5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-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 5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide is sourced from PubChem (CID 65311317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).