3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide

C17H23NO3 — CID 104764882

IUPAC3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide
SMILESCOC(C)(C)CNC(=O)c1cccc(C#CCCO)c1C
InChIInChI=1S/C17H23NO3/c1-13-14(8-5-6-11-19)9-7-10-15(13)16(20)18-12-17(2,3)21-4/h7,9-10,19H,6,11-12H2,1-4H3,(H,18,20)
InChIKeyFJXFIPIJRUHFFZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.88
Rot. Bonds5

About 3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide

3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide (PubChem CID 104764882) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide
PubChem CID104764882
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide
SMILESCOC(C)(C)CNC(=O)c1cccc(C#CCCO)c1C
InChIInChI=1S/C17H23NO3/c1-13-14(8-5-6-11-19)9-7-10-15(13)16(20)18-12-17(2,3)21-4/h7,9-10,19H,6,11-12H2,1-4H3,(H,18,20)
InChIKeyFJXFIPIJRUHFFZ-UHFFFAOYSA-N
XLogP1.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
CID 104764878
methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 54922071
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
CID 104764886
2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 60815894
2-iodo-N-(2-methoxy-2-methylpropyl)-3-methylbenzamide
CID 103708378
3-(4-hydroxybut-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide
CID 83015256
methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate
CID 61300517
2-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60815475
N-(2-methoxy-2-methylpropyl)-2-sulfanylbenzamide
CID 107034954
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 106098195
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
CID 104764865
N-(2-amino-2-oxoethyl)-N-ethyl-3-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 103103851

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide (CID 104764882) is 3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide is COC(C)(C)CNC(=O)c1cccc(C#CCCO)c1C.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide?
The InChIKey is FJXFIPIJRUHFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-14(8-5-6-11-19)9-7-10-15(13)16(20)18-12-17(2,3)21-4/h7,9-10,19H,6,11-12H2,1-4H3,(H,18,20).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide?
3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide has a molecular weight of 289.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide is sourced from PubChem (CID 104764882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).