3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide

C16H21NO2 — CID 115999826

IUPAC3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide
SMILESCCCCCNC(=O)c1cc(C)cc(C#CCO)c1
InChIInChI=1S/C16H21NO2/c1-3-4-5-8-17-16(19)15-11-13(2)10-14(12-15)7-6-9-18/h10-12,18H,3-5,8-9H2,1-2H3,(H,17,19)
InChIKeyCGLDFLAYPHPNST-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.26
Rot. Bonds5

About 3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide

3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide (PubChem CID 115999826) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide
PubChem CID115999826
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide
SMILESCCCCCNC(=O)c1cc(C)cc(C#CCO)c1
InChIInChI=1S/C16H21NO2/c1-3-4-5-8-17-16(19)15-11-13(2)10-14(12-15)7-6-9-18/h10-12,18H,3-5,8-9H2,1-2H3,(H,17,19)
InChIKeyCGLDFLAYPHPNST-UHFFFAOYSA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide
CID 115999776
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate
CID 115999968
N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 115999862
N-butyl-3,5-dimethylbenzamide
CID 17190927
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-(1-methylcyclopropyl)benzamide
CID 113485875
3-bromo-5-methyl-N-octylbenzamide
CID 104852918
N-hexyl-3-methyl-5-sulfamoylbenzamide
CID 65380984
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pentylbenzamide
CID 60817068
3-bromo-N-butyl-5-methylbenzamide
CID 104851755
N-ethyl-3-(3-hydroxyprop-1-ynyl)-5-methyl-N-(2-methylpropyl)benzamide
CID 115999998
N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide
CID 155330317
N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 115999982

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide (CID 115999826) is 3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide is CCCCCNC(=O)c1cc(C)cc(C#CCO)c1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide?
The InChIKey is CGLDFLAYPHPNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-4-5-8-17-16(19)15-11-13(2)10-14(12-15)7-6-9-18/h10-12,18H,3-5,8-9H2,1-2H3,(H,17,19).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide?
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide has a molecular weight of 259.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide is sourced from PubChem (CID 115999826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).