4-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide

C16H21NO3 — CID 79386026

IUPAC4-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
SMILESCN(CC(C)(C)O)C(=O)c1ccc(C#CCCO)cc1
InChIInChI=1S/C16H21NO3/c1-16(2,20)12-17(3)15(19)14-9-7-13(8-10-14)6-4-5-11-18/h7-10,18,20H,5,11-12H2,1-3H3
InChIKeyGILZWRDRKIYFBS-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.26
Rot. Bonds4

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

4-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide (PubChem CID 79386026) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
PubChem CID79386026
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
SMILESCN(CC(C)(C)O)C(=O)c1ccc(C#CCCO)cc1
InChIInChI=1S/C16H21NO3/c1-16(2,20)12-17(3)15(19)14-9-7-13(8-10-14)6-4-5-11-18/h7-10,18,20H,5,11-12H2,1-3H3
InChIKeyGILZWRDRKIYFBS-UHFFFAOYSA-N
XLogP1.26
TPSA60.77 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 ≤ 51.26
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

4-(3-aminoprop-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 79385792
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-methylsulfanylbenzamide
CID 79384071
N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 13214665
N-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 130207812
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-prop-2-enoxybenzamide
CID 79380554
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-(2-methylpropoxy)benzamide
CID 79381593
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-pyrrol-1-ylbenzamide
CID 79291124
4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 54922298
N-ethyl-5-(4-hydroxybut-1-ynyl)-N-methylpyridine-2-carboxamide
CID 62958096
3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79377246
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63698811
ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 60816874

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide?
The IUPAC name of 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide (CID 79386026) is 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide.
What is the SMILES notation for 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide?
The canonical SMILES for 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide is CN(CC(C)(C)O)C(=O)c1ccc(C#CCCO)cc1.
What is the InChIKey of 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide?
The InChIKey is GILZWRDRKIYFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,20)12-17(3)15(19)14-9-7-13(8-10-14)6-4-5-11-18/h7-10,18,20H,5,11-12H2,1-3H3.
What are the key properties of 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide?
4-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide has a molecular weight of 275.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide is sourced from PubChem (CID 79386026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).