3,4-diethyl-2-(3-hydroxyprop-1-ynyl)benzamide

C14H17NO2 — CID 141284024

IUPAC3,4-diethyl-2-(3-hydroxyprop-1-ynyl)benzamide
SMILESCCc1ccc(C(N)=O)c(C#CCO)c1CC
InChIInChI=1S/C14H17NO2/c1-3-10-7-8-13(14(15)17)12(6-5-9-16)11(10)4-2/h7-8,16H,3-4,9H2,1-2H3,(H2,15,17)
InChIKeyHFHIHJPETVDYQJ-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.25
Rot. Bonds3

About 3,4-diethyl-2-(3-hydroxyprop-1-ynyl)benzamide

3,4-diethyl-2-(3-hydroxyprop-1-ynyl)benzamide (PubChem CID 141284024) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3,4-diethyl-2-(3-hydroxyprop-1-ynyl)benzamide.

Molecular Properties

Compound Name3,4-diethyl-2-(3-hydroxyprop-1-ynyl)benzamide
PubChem CID141284024
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3,4-diethyl-2-(3-hydroxyprop-1-ynyl)benzamide
SMILESCCc1ccc(C(N)=O)c(C#CCO)c1CC
InChIInChI=1S/C14H17NO2/c1-3-10-7-8-13(14(15)17)12(6-5-9-16)11(10)4-2/h7-8,16H,3-4,9H2,1-2H3,(H2,15,17)
InChIKeyHFHIHJPETVDYQJ-UHFFFAOYSA-N
XLogP1.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-2-(3-hydroxyprop-1-ynyl)benzamide?
The IUPAC name of 3,4-diethyl-2-(3-hydroxyprop-1-ynyl)benzamide (CID 141284024) is 3,4-diethyl-2-(3-hydroxyprop-1-ynyl)benzamide.
What is the SMILES notation for 3,4-diethyl-2-(3-hydroxyprop-1-ynyl)benzamide?
The canonical SMILES for 3,4-diethyl-2-(3-hydroxyprop-1-ynyl)benzamide is CCc1ccc(C(N)=O)c(C#CCO)c1CC.
What is the InChIKey of 3,4-diethyl-2-(3-hydroxyprop-1-ynyl)benzamide?
The InChIKey is HFHIHJPETVDYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-10-7-8-13(14(15)17)12(6-5-9-16)11(10)4-2/h7-8,16H,3-4,9H2,1-2H3,(H2,15,17).
What are the key properties of 3,4-diethyl-2-(3-hydroxyprop-1-ynyl)benzamide?
3,4-diethyl-2-(3-hydroxyprop-1-ynyl)benzamide has a molecular weight of 231.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-2-(3-hydroxyprop-1-ynyl)benzamide is sourced from PubChem (CID 141284024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).