5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide

C15H19NO3 — CID 65311429

IUPAC5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
SMILESCc1ccc(C#CCCO)cc1C(=O)N(C)CCO
InChIInChI=1S/C15H19NO3/c1-12-6-7-13(5-3-4-9-17)11-14(12)15(19)16(2)8-10-18/h6-7,11,17-18H,4,8-10H2,1-2H3
InChIKeyQLPHJCZSTWKDJV-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.79
Rot. Bonds4

About 5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide

5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide (PubChem CID 65311429) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
PubChem CID65311429
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
SMILESCc1ccc(C#CCCO)cc1C(=O)N(C)CCO
InChIInChI=1S/C15H19NO3/c1-12-6-7-13(5-3-4-9-17)11-14(12)15(19)16(2)8-10-18/h6-7,11,17-18H,4,8-10H2,1-2H3
InChIKeyQLPHJCZSTWKDJV-UHFFFAOYSA-N
XLogP0.79
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide
CID 65311375
N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65311282
N-(2-amino-2-oxoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65310935
N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65310712
N-(2-hydroxyethyl)-N,2-dimethyl-5-sulfanylbenzamide
CID 107023651
5-fluoro-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
CID 60706402
4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol
CID 130712503
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone
CID 65311129
5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide
CID 65311185
5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide
CID 102700198
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63698811
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 65311076

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide (CID 65311429) is 5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide is Cc1ccc(C#CCCO)cc1C(=O)N(C)CCO.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide?
The InChIKey is QLPHJCZSTWKDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-12-6-7-13(5-3-4-9-17)11-14(12)15(19)16(2)8-10-18/h6-7,11,17-18H,4,8-10H2,1-2H3.
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide?
5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide has a molecular weight of 261.32 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide is sourced from PubChem (CID 65311429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).