2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide

C17H23NO2 — CID 81112469

IUPAC2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide
SMILESCc1ccc(C#CCCO)c(C(=O)NCCC(C)C)c1
InChIInChI=1S/C17H23NO2/c1-13(2)9-10-18-17(20)16-12-14(3)7-8-15(16)6-4-5-11-19/h7-8,12-13,19H,5,9-11H2,1-3H3,(H,18,20)
InChIKeyGYJLKRNHEBCTHM-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.50
Rot. Bonds5

About 2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide

2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide (PubChem CID 81112469) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide
PubChem CID81112469
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide
SMILESCc1ccc(C#CCCO)c(C(=O)NCCC(C)C)c1
InChIInChI=1S/C17H23NO2/c1-13(2)9-10-18-17(20)16-12-14(3)7-8-15(16)6-4-5-11-19/h7-8,12-13,19H,5,9-11H2,1-3H3,(H,18,20)
InChIKeyGYJLKRNHEBCTHM-UHFFFAOYSA-N
XLogP2.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.50
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

N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 81112055
N-(2-cyclopropylethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 81111580
N-ethyl-2-(4-hydroxybut-1-ynyl)-5-methyl-N-(2-methylpropyl)benzamide
CID 81112077
N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 81111564
5-fluoro-2-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide
CID 54921719
2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide
CID 81111698
5-methyl-2-(methylamino)-N-(3-methylbutyl)benzamide
CID 55083223
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 81112176
2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide
CID 81111205
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
CID 83114640
N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide
CID 81112724
N-(2-cyclopentylethyl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111235

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide?
The IUPAC name of 2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide (CID 81112469) is 2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide?
The canonical SMILES for 2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide is Cc1ccc(C#CCCO)c(C(=O)NCCC(C)C)c1.
What is the InChIKey of 2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide?
The InChIKey is GYJLKRNHEBCTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13(2)9-10-18-17(20)16-12-14(3)7-8-15(16)6-4-5-11-19/h7-8,12-13,19H,5,9-11H2,1-3H3,(H,18,20).
What are the key properties of 2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide?
2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide has a molecular weight of 273.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 81112469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).