2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide

C17H23NO2 — CID 61471494

IUPAC2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide
SMILESCCC(NC(=O)c1ccccc1C#CCCO)C(C)C
InChIInChI=1S/C17H23NO2/c1-4-16(13(2)3)18-17(20)15-11-6-5-9-14(15)10-7-8-12-19/h5-6,9,11,13,16,19H,4,8,12H2,1-3H3,(H,18,20)
InChIKeyJBCMAZYYRZIHRZ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.58
Rot. Bonds5

About 2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide

2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide (PubChem CID 61471494) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide.

Molecular Properties

Compound Name2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide
PubChem CID61471494
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide
SMILESCCC(NC(=O)c1ccccc1C#CCCO)C(C)C
InChIInChI=1S/C17H23NO2/c1-4-16(13(2)3)18-17(20)15-11-6-5-9-14(15)10-7-8-12-19/h5-6,9,11,13,16,19H,4,8,12H2,1-3H3,(H,18,20)
InChIKeyJBCMAZYYRZIHRZ-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
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-butan-2-yl-2-(4-hydroxybut-1-ynyl)benzamide
CID 54922339
N-(1-cyclopropylethyl)-2-(4-hydroxybut-1-ynyl)benzamide
CID 54921713
2-(4-hydroxybut-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)benzamide
CID 64644227
2-hydroxy-N-(2-methylpentan-3-yl)benzamide
CID 61465472
2-iodo-N-(2-methylpentan-3-yl)benzamide
CID 61465043
2-(4-hydroxybut-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62641420
methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 54922071
2-(3-aminoprop-1-ynyl)-N-(3-methylbutan-2-yl)benzamide
CID 54922361
N-[2-[ethyl(methyl)amino]ethyl]-2-(4-hydroxybut-1-ynyl)benzamide
CID 62640326
2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 60815894
2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide
CID 60817182
2-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60815475

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide?
The IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide (CID 61471494) is 2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide.
What is the SMILES notation for 2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide?
The canonical SMILES for 2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide is CCC(NC(=O)c1ccccc1C#CCCO)C(C)C.
What is the InChIKey of 2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide?
The InChIKey is JBCMAZYYRZIHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-4-16(13(2)3)18-17(20)15-11-6-5-9-14(15)10-7-8-12-19/h5-6,9,11,13,16,19H,4,8,12H2,1-3H3,(H,18,20).
What are the key properties of 2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide?
2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide has a molecular weight of 273.38 g/mol, XLogP of 2.58, 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)-N-(2-methylpentan-3-yl)benzamide is sourced from PubChem (CID 61471494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).