2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide

C15H19NO2S — CID 112663383

IUPAC2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide
SMILESCSCCN(C)C(=O)c1cc(C)ccc1C#CCO
InChIInChI=1S/C15H19NO2S/c1-12-6-7-13(5-4-9-17)14(11-12)15(18)16(2)8-10-19-3/h6-7,11,17H,8-10H2,1-3H3
InChIKeyMPKVOHWNBPNFFG-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.77
Rot. Bonds4

About 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide

2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide (PubChem CID 112663383) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide
PubChem CID112663383
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide
SMILESCSCCN(C)C(=O)c1cc(C)ccc1C#CCO
InChIInChI=1S/C15H19NO2S/c1-12-6-7-13(5-4-9-17)14(11-12)15(18)16(2)8-10-19-3/h6-7,11,17H,8-10H2,1-3H3
InChIKeyMPKVOHWNBPNFFG-UHFFFAOYSA-N
XLogP1.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111247
2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide
CID 81111937
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-propan-2-yloxyethyl)benzamide
CID 81112599
methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
CID 81112947
N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81112466
2-fluoro-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide
CID 112698063
2-fluoro-N,4-dimethyl-N-(2-methylsulfanylethyl)benzamide
CID 112698004
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylbutan-2-yl)benzamide
CID 81111695
N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide
CID 81112825
N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide
CID 81111571
5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide
CID 112663391
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide
CID 81111565

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide (CID 112663383) is 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide is CSCCN(C)C(=O)c1cc(C)ccc1C#CCO.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide?
The InChIKey is MPKVOHWNBPNFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-12-6-7-13(5-4-9-17)14(11-12)15(18)16(2)8-10-19-3/h6-7,11,17H,8-10H2,1-3H3.
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide?
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide has a molecular weight of 277.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide is sourced from PubChem (CID 112663383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).