N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide

C18H25NO2 — CID 81111472

IUPACN-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
SMILESCCC(CC)(CC)NC(=O)c1cc(C)ccc1C#CCO
InChIInChI=1S/C18H25NO2/c1-5-18(6-2,7-3)19-17(21)16-13-14(4)10-11-15(16)9-8-12-20/h10-11,13,20H,5-7,12H2,1-4H3,(H,19,21)
InChIKeyXXACGMVDSVGEPT-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.04
Rot. Bonds5

About N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide

N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide (PubChem CID 81111472) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide.

Molecular Properties

Compound NameN-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
PubChem CID81111472
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC NameN-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
SMILESCCC(CC)(CC)NC(=O)c1cc(C)ccc1C#CCO
InChIInChI=1S/C18H25NO2/c1-5-18(6-2,7-3)19-17(21)16-13-14(4)10-11-15(16)9-8-12-20/h10-11,13,20H,5-7,12H2,1-4H3,(H,19,21)
InChIKeyXXACGMVDSVGEPT-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
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)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 81112176
N-(2-cyclopentylethyl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111235
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylbutan-2-yl)benzamide
CID 81111695
N-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111802
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide
CID 107589604
N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81112466
N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide
CID 65463249
N-(2-chlorophenyl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111785
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(2-methylcyclopentyl)benzamide
CID 81112587
N-(3-ethylpentan-3-yl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 65042711
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide
CID 81112699

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide?
The IUPAC name of N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide (CID 81111472) is N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide.
What is the SMILES notation for N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide?
The canonical SMILES for N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide is CCC(CC)(CC)NC(=O)c1cc(C)ccc1C#CCO.
What is the InChIKey of N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide?
The InChIKey is XXACGMVDSVGEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-5-18(6-2,7-3)19-17(21)16-13-14(4)10-11-15(16)9-8-12-20/h10-11,13,20H,5-7,12H2,1-4H3,(H,19,21).
What are the key properties of N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide?
N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide has a molecular weight of 287.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide is sourced from PubChem (CID 81111472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).