3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylbutanamide

C17H26N2OS — CID 91524936

IUPAC3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylbutanamide
SMILESCSC(C)(CC(=O)NCCc1ccccc1)C1CCCN1
InChIInChI=1S/C17H26N2OS/c1-17(21-2,15-9-6-11-18-15)13-16(20)19-12-10-14-7-4-3-5-8-14/h3-5,7-8,15,18H,6,9-13H2,1-2H3,(H,19,20)
InChIKeyGOTBXZQJXLYFRT-UHFFFAOYSA-N
MW306.47 g/mol
LogP2.61
Rot. Bonds7

About 3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylbutanamide

3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylbutanamide (PubChem CID 91524936) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylbutanamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylbutanamide
PubChem CID91524936
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylbutanamide
SMILESCSC(C)(CC(=O)NCCc1ccccc1)C1CCCN1
InChIInChI=1S/C17H26N2OS/c1-17(21-2,15-9-6-11-18-15)13-16(20)19-12-10-14-7-4-3-5-8-14/h3-5,7-8,15,18H,6,9-13H2,1-2H3,(H,19,20)
InChIKeyGOTBXZQJXLYFRT-UHFFFAOYSA-N
XLogP2.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylpropanamide
CID 22717759
2-[azepan-4-yl(methyl)amino]-N-(2-phenylethyl)acetamide
CID 104979582
3-ethylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylpropanamide
CID 22717775
N-(2-phenylethyl)-2-piperidin-3-ylacetamide
CID 62690707
3-hydroxy-N-[2-oxo-2-(2-phenylethylamino)ethyl]-3-phenylbutanamide
CID 110025113
2-(2-methyl-1-phenylpropan-2-yl)pyrrolidine
CID 83908576
2-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)acetamide
CID 112604896
N-(2-phenylethyl)-2-piperidin-4-yloxyacetamide
CID 63877044
(2S)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 14234527
4-phenyl-N-[[(2R)-pyrrolidin-2-yl]methyl]butanamide
CID 11382839
2-methylpyrrolidine;2-phenyl-N-(2-phenylethyl)ethanamine
CID 67003274
2-methyl-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]propanoic acid
CID 65263855

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylbutanamide?
The IUPAC name of 3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylbutanamide (CID 91524936) is 3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylbutanamide.
What is the SMILES notation for 3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylbutanamide?
The canonical SMILES for 3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylbutanamide is CSC(C)(CC(=O)NCCc1ccccc1)C1CCCN1.
What is the InChIKey of 3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylbutanamide?
The InChIKey is GOTBXZQJXLYFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-17(21-2,15-9-6-11-18-15)13-16(20)19-12-10-14-7-4-3-5-8-14/h3-5,7-8,15,18H,6,9-13H2,1-2H3,(H,19,20).
What are the key properties of 3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylbutanamide?
3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylbutanamide has a molecular weight of 306.47 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylbutanamide is sourced from PubChem (CID 91524936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).