N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide

C17H22FNO2 — CID 79482908

IUPACN-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide
SMILESCCC(C)CN(CC)C(=O)c1cc(F)ccc1C#CCO
InChIInChI=1S/C17H22FNO2/c1-4-13(3)12-19(5-2)17(21)16-11-15(18)9-8-14(16)7-6-10-20/h8-9,11,13,20H,4-5,10,12H2,1-3H3
InChIKeyIJGXGNWBSBYIHW-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.68
Rot. Bonds5

About N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide

N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide (PubChem CID 79482908) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide.

Molecular Properties

Compound NameN-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide
PubChem CID79482908
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC NameN-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide
SMILESCCC(C)CN(CC)C(=O)c1cc(F)ccc1C#CCO
InChIInChI=1S/C17H22FNO2/c1-4-13(3)12-19(5-2)17(21)16-11-15(18)9-8-14(16)7-6-10-20/h8-9,11,13,20H,4-5,10,12H2,1-3H3
InChIKeyIJGXGNWBSBYIHW-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.68
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

N-ethyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzamide
CID 60821605
N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide
CID 61447353
5-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 61425692
5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 115986882
N-[2-(dimethylamino)ethyl]-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 63699841
N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81112466
N-ethyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide
CID 79470876
N-[1-(dimethylamino)propan-2-yl]-5-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 82950139
N-ethyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61450166
N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutyl)thiophene-2-carboxamide
CID 79990194
N-ethyl-2-(4-hydroxybut-1-ynyl)-5-methyl-N-(2-methylpropyl)benzamide
CID 81112077
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 61425947

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide?
The IUPAC name of N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide (CID 79482908) is N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide.
What is the SMILES notation for N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide?
The canonical SMILES for N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide is CCC(C)CN(CC)C(=O)c1cc(F)ccc1C#CCO.
What is the InChIKey of N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide?
The InChIKey is IJGXGNWBSBYIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-4-13(3)12-19(5-2)17(21)16-11-15(18)9-8-14(16)7-6-10-20/h8-9,11,13,20H,4-5,10,12H2,1-3H3.
What are the key properties of N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide?
N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide has a molecular weight of 291.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide is sourced from PubChem (CID 79482908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).