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

C16H21NO3 — CID 104764878

IUPAC2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
SMILESCOC(C)(C)CNC(=O)c1ccc(C)cc1C#CCO
InChIInChI=1S/C16H21NO3/c1-12-7-8-14(13(10-12)6-5-9-18)15(19)17-11-16(2,3)20-4/h7-8,10,18H,9,11H2,1-4H3,(H,17,19)
InChIKeyKHOHSTNGZHTCDH-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.49
Rot. Bonds4

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

2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide (PubChem CID 104764878) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
PubChem CID104764878
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
SMILESCOC(C)(C)CNC(=O)c1ccc(C)cc1C#CCO
InChIInChI=1S/C16H21NO3/c1-12-7-8-14(13(10-12)6-5-9-18)15(19)17-11-16(2,3)20-4/h7-8,10,18H,9,11H2,1-4H3,(H,17,19)
InChIKeyKHOHSTNGZHTCDH-UHFFFAOYSA-N
XLogP1.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.49
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)-4-methyl-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106295346
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
CID 104764865
2-hydroxy-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
CID 113245894
N-(2-ethoxy-2-methylpropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 114943850
3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide
CID 104764882
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
CID 104764860
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
CID 104764886
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxy-2-methylpropanamide
CID 103021924
2,4-dihydroxy-N-(2-methoxy-2-methylpropyl)benzamide
CID 103714343
N-(2,3-dihydroxy-2-methylpropyl)-2,5-dimethylbenzamide
CID 66168188
2-amino-4,5-dimethoxy-N-(2-methoxy-2-methylpropyl)benzamide
CID 104758258
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 81112702

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide (CID 104764878) is 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide is COC(C)(C)CNC(=O)c1ccc(C)cc1C#CCO.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide?
The InChIKey is KHOHSTNGZHTCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12-7-8-14(13(10-12)6-5-9-18)15(19)17-11-16(2,3)20-4/h7-8,10,18H,9,11H2,1-4H3,(H,17,19).
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide?
2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide has a molecular weight of 275.35 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide is sourced from PubChem (CID 104764878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).