2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide

C17H23NO2 — CID 81111565

IUPAC2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide
SMILESCCCC(C)N(C)C(=O)c1cc(C)ccc1C#CCO
InChIInChI=1S/C17H23NO2/c1-5-7-14(3)18(4)17(20)16-12-13(2)9-10-15(16)8-6-11-19/h9-10,12,14,19H,5,7,11H2,1-4H3
InChIKeyODAOAFUDEAFILW-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.60
Rot. Bonds4

About 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide

2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide (PubChem CID 81111565) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide
PubChem CID81111565
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide
SMILESCCCC(C)N(C)C(=O)c1cc(C)ccc1C#CCO
InChIInChI=1S/C17H23NO2/c1-5-7-14(3)18(4)17(20)16-12-13(2)9-10-15(16)8-6-11-19/h9-10,12,14,19H,5,7,11H2,1-4H3
InChIKeyODAOAFUDEAFILW-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide
CID 81111949
N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81112466
N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide
CID 81111571
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylbutan-2-yl)benzamide
CID 81111695
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-propan-2-yloxyethyl)benzamide
CID 81112599
2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide
CID 60817182
N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111247
5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 115986882
N-cyclopropyl-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(2-methylpropyl)benzamide
CID 81111948
methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
CID 81112947
N-cyclopentyl-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111346
2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide
CID 81111937

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide (CID 81111565) is 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide is CCCC(C)N(C)C(=O)c1cc(C)ccc1C#CCO.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide?
The InChIKey is ODAOAFUDEAFILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-5-7-14(3)18(4)17(20)16-12-13(2)9-10-15(16)8-6-11-19/h9-10,12,14,19H,5,7,11H2,1-4H3.
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide?
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide has a molecular weight of 273.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide is sourced from PubChem (CID 81111565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).