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

C16H21NO2S — CID 63958188

IUPAC3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide
SMILESCSCC(C)CNC(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C16H21NO2S/c1-13(12-20-2)11-17-16(19)15-8-5-7-14(10-15)6-3-4-9-18/h5,7-8,10,13,18H,4,9,11-12H2,1-2H3,(H,17,19)
InChIKeyXWVHUWOYZNEIAV-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.15
Rot. Bonds6

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

3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide (PubChem CID 63958188) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide
PubChem CID63958188
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide
SMILESCSCC(C)CNC(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C16H21NO2S/c1-13(12-20-2)11-17-16(19)15-8-5-7-14(10-15)6-3-4-9-18/h5,7-8,10,13,18H,4,9,11-12H2,1-2H3,(H,17,19)
InChIKeyXWVHUWOYZNEIAV-UHFFFAOYSA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)pyridine-2-carboxamide
CID 63960546
3-amino-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63981976
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
3-(3-aminoprop-1-ynyl)-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102907703
N-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide
CID 62093118
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63960550
N-(2-cyclopentylethyl)-3-(4-hydroxybut-1-ynyl)benzamide
CID 60920511
3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231169
N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide
CID 65031487
3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide
CID 104764817
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63698811

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide (CID 63958188) is 3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide is CSCC(C)CNC(=O)c1cccc(C#CCCO)c1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide?
The InChIKey is XWVHUWOYZNEIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-13(12-20-2)11-17-16(19)15-8-5-7-14(10-15)6-3-4-9-18/h5,7-8,10,13,18H,4,9,11-12H2,1-2H3,(H,17,19).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide?
3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide has a molecular weight of 291.42 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide is sourced from PubChem (CID 63958188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).