2-(4-hydroxybut-1-ynyl)-N-(3-methylphenyl)benzamide

C18H17NO2 — CID 60817631

IUPAC2-(4-hydroxybut-1-ynyl)-N-(3-methylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2ccccc2C#CCCO)c1
InChIInChI=1S/C18H17NO2/c1-14-7-6-10-16(13-14)19-18(21)17-11-3-2-8-15(17)9-4-5-12-20/h2-3,6-8,10-11,13,20H,5,12H2,1H3,(H,19,21)
InChIKeyIUUQXGSWRUCLGY-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.98
Rot. Bonds3

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

2-(4-hydroxybut-1-ynyl)-N-(3-methylphenyl)benzamide (PubChem CID 60817631) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(4-hydroxybut-1-ynyl)-N-(3-methylphenyl)benzamide.

Molecular Properties

Compound Name2-(4-hydroxybut-1-ynyl)-N-(3-methylphenyl)benzamide
PubChem CID60817631
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-(4-hydroxybut-1-ynyl)-N-(3-methylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2ccccc2C#CCCO)c1
InChIInChI=1S/C18H17NO2/c1-14-7-6-10-16(13-14)19-18(21)17-11-3-2-8-15(17)9-4-5-12-20/h2-3,6-8,10-11,13,20H,5,12H2,1H3,(H,19,21)
InChIKeyIUUQXGSWRUCLGY-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.98
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-ethylphenyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816213
2-hex-1-ynyl-N-phenylbenzamide
CID 102337761
N-(1-cyclopropylethyl)-2-(4-hydroxybut-1-ynyl)benzamide
CID 54921713
2-bromo-N-(3-methylphenyl)benzamide
CID 532187
N-(4-fluoro-3-methylphenyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 62812600
2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-4-pyridinyl)benzamide
CID 79240557
methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 54922071
N-butan-2-yl-2-(4-hydroxybut-1-ynyl)benzamide
CID 54922339
2-(3-hydroxyprop-1-ynyl)-N-[(3-methylphenyl)methyl]benzamide
CID 60903217
2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide
CID 102453859
N-(3,5-dichlorophenyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816523
2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide
CID 61471494

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-(3-methylphenyl)benzamide?
The IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-(3-methylphenyl)benzamide (CID 60817631) is 2-(4-hydroxybut-1-ynyl)-N-(3-methylphenyl)benzamide.
What is the SMILES notation for 2-(4-hydroxybut-1-ynyl)-N-(3-methylphenyl)benzamide?
The canonical SMILES for 2-(4-hydroxybut-1-ynyl)-N-(3-methylphenyl)benzamide is Cc1cccc(NC(=O)c2ccccc2C#CCCO)c1.
What is the InChIKey of 2-(4-hydroxybut-1-ynyl)-N-(3-methylphenyl)benzamide?
The InChIKey is IUUQXGSWRUCLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-14-7-6-10-16(13-14)19-18(21)17-11-3-2-8-15(17)9-4-5-12-20/h2-3,6-8,10-11,13,20H,5,12H2,1H3,(H,19,21).
What are the key properties of 2-(4-hydroxybut-1-ynyl)-N-(3-methylphenyl)benzamide?
2-(4-hydroxybut-1-ynyl)-N-(3-methylphenyl)benzamide has a molecular weight of 279.34 g/mol, XLogP of 2.98, 3 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-(3-methylphenyl)benzamide is sourced from PubChem (CID 60817631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).