2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride

C17H27ClN2OS — CID 119511892

IUPAC2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
SMILESCC(C)(C)c1ccc(SCC(=O)NCC2CCCN2)cc1.Cl
InChIInChI=1S/C17H26N2OS.ClH/c1-17(2,3)13-6-8-15(9-7-13)21-12-16(20)19-11-14-5-4-10-18-14;/h6-9,14,18H,4-5,10-12H2,1-3H3,(H,19,20);1H
InChIKeyYBORYPOTGGLPIL-UHFFFAOYSA-N
MW342.94 g/mol
LogP3.37
Rot. Bonds5

About 2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride

2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride (PubChem CID 119511892) has the molecular formula C17H27ClN2OS and a molecular weight of 342.94 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
PubChem CID119511892
Molecular FormulaC17H27ClN2OS
Molecular Weight342.94 g/mol
Exact Mass342.15
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
SMILESCC(C)(C)c1ccc(SCC(=O)NCC2CCCN2)cc1.Cl
InChIInChI=1S/C17H26N2OS.ClH/c1-17(2,3)13-6-8-15(9-7-13)21-12-16(20)19-11-14-5-4-10-18-14;/h6-9,14,18H,4-5,10-12H2,1-3H3,(H,19,20);1H
InChIKeyYBORYPOTGGLPIL-UHFFFAOYSA-N
XLogP3.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.94
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119514483
3-(4-tert-butylphenyl)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119510990
2-tert-butylsulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide
CID 62540759
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119511014
N-[(4-tert-butylphenyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 119707437
2-propylsulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119511742
2-methyl-2-phenyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119511132
3,3-dimethyl-N-[2-oxo-2-(pyrrolidin-2-ylmethylamino)ethyl]butanamide;hydrochloride
CID 119512367
2,2-dimethyl-N-[2-oxo-2-(pyrrolidin-2-ylmethylamino)ethyl]propanamide
CID 119512467
2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide
CID 78854668
2,2-dimethyl-N-(pyrrolidin-2-ylmethyl)propanamide
CID 62542506
2-chloro-N-(pyrrolidin-2-ylmethyl)acetamide
CID 71302527

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride (CID 119511892) is 2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride is CC(C)(C)c1ccc(SCC(=O)NCC2CCCN2)cc1.Cl.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride?
The InChIKey is YBORYPOTGGLPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS.ClH/c1-17(2,3)13-6-8-15(9-7-13)21-12-16(20)19-11-14-5-4-10-18-14;/h6-9,14,18H,4-5,10-12H2,1-3H3,(H,19,20);1H.
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride?
2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride has a molecular weight of 342.94 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride is sourced from PubChem (CID 119511892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).