2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide

C17H23NO2 — CID 60817182

IUPAC2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide
SMILESCCCC(C)N(C)C(=O)c1ccccc1C#CCCO
InChIInChI=1S/C17H23NO2/c1-4-9-14(2)18(3)17(20)16-12-6-5-10-15(16)11-7-8-13-19/h5-6,10,12,14,19H,4,8-9,13H2,1-3H3
InChIKeyLRSKJGJIVYHEAQ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.68
Rot. Bonds5

About 2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide

2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide (PubChem CID 60817182) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide.

Molecular Properties

Compound Name2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide
PubChem CID60817182
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide
SMILESCCCC(C)N(C)C(=O)c1ccccc1C#CCCO
InChIInChI=1S/C17H23NO2/c1-4-9-14(2)18(3)17(20)16-12-6-5-10-15(16)11-7-8-13-19/h5-6,10,12,14,19H,4,8-9,13H2,1-3H3
InChIKeyLRSKJGJIVYHEAQ-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide?
The IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide (CID 60817182) is 2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide.
What is the SMILES notation for 2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide?
The canonical SMILES for 2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide is CCCC(C)N(C)C(=O)c1ccccc1C#CCCO.
What is the InChIKey of 2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide?
The InChIKey is LRSKJGJIVYHEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-4-9-14(2)18(3)17(20)16-12-6-5-10-15(16)11-7-8-13-19/h5-6,10,12,14,19H,4,8-9,13H2,1-3H3.
What are the key properties of 2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide?
2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide has a molecular weight of 273.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide is sourced from PubChem (CID 60817182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).