N-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide

C17H23NO2 — CID 62093118

IUPACN-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide
SMILESCCCC(CC)NC(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C17H23NO2/c1-3-8-16(4-2)18-17(20)15-11-7-10-14(13-15)9-5-6-12-19/h7,10-11,13,16,19H,3-4,6,8,12H2,1-2H3,(H,18,20)
InChIKeyLFMLZWKGDRIWGR-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.73
Rot. Bonds6

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

N-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide (PubChem CID 62093118) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is N-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide.

Molecular Properties

Compound NameN-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide
PubChem CID62093118
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC NameN-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide
SMILESCCCC(CC)NC(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C17H23NO2/c1-3-8-16(4-2)18-17(20)15-11-7-10-14(13-15)9-5-6-12-19/h7,10-11,13,16,19H,3-4,6,8,12H2,1-2H3,(H,18,20)
InChIKeyLFMLZWKGDRIWGR-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.73
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-hexan-3-yl-3-hydroxybenzamide
CID 62118966
3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide
CID 59260246
N-hexan-3-yl-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide
CID 55033591
N-(1-cyclopropylbutan-2-yl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 63995979
2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide
CID 60815505
3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63958188
N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-(4-hydroxybut-1-ynyl)benzamide
CID 106279754
3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide
CID 54922026
N-(2-cyclopentylethyl)-3-(4-hydroxybut-1-ynyl)benzamide
CID 60920511
3-(4-hydroxybut-1-ynyl)-N-(1-methylpiperidin-4-yl)benzamide
CID 60817013
N-(2,3-dimethylcyclopentyl)-3-(4-hydroxybut-1-ynyl)benzamide
CID 64921078
3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 60817007

Frequently Asked Questions

What is the IUPAC name of N-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide?
The IUPAC name of N-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide (CID 62093118) is N-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide.
What is the SMILES notation for N-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide?
The canonical SMILES for N-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide is CCCC(CC)NC(=O)c1cccc(C#CCCO)c1.
What is the InChIKey of N-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide?
The InChIKey is LFMLZWKGDRIWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-8-16(4-2)18-17(20)15-11-7-10-14(13-15)9-5-6-12-19/h7,10-11,13,16,19H,3-4,6,8,12H2,1-2H3,(H,18,20).
What are the key properties of N-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide?
N-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide has a molecular weight of 273.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide is sourced from PubChem (CID 62093118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).