2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide

C16H24N2O2S — CID 111442763

IUPAC2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CN(C)C(=O)CN2CCC(CO)C2)cc1
InChIInChI=1S/C16H24N2O2S/c1-17(9-13-3-5-15(21-2)6-4-13)16(20)11-18-8-7-14(10-18)12-19/h3-6,14,19H,7-12H2,1-2H3
InChIKeyDEDJTWHVTBLBRK-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.68
Rot. Bonds6

About 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide

2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide (PubChem CID 111442763) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
PubChem CID111442763
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CN(C)C(=O)CN2CCC(CO)C2)cc1
InChIInChI=1S/C16H24N2O2S/c1-17(9-13-3-5-15(21-2)6-4-13)16(20)11-18-8-7-14(10-18)12-19/h3-6,14,19H,7-12H2,1-2H3
InChIKeyDEDJTWHVTBLBRK-UHFFFAOYSA-N
XLogP1.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62837417
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 62372272
N-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 26386271
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-benzyl-N-methylacetamide;hydrochloride
CID 119917902
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
CID 91833363
2-[1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]pyrrolidin-3-yl]acetamide
CID 131963538
3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115139196
N-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
CID 9131357
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 8754171
2-(4-hydroxy-3-methylpiperidin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 114681230
N-benzyl-N-methyl-2-[3-(methylamino)pyrrolidin-1-yl]acetamide;hydrochloride
CID 119905657
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide
CID 115167959

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide (CID 111442763) is 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide is CSc1ccc(CN(C)C(=O)CN2CCC(CO)C2)cc1.
What is the InChIKey of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is DEDJTWHVTBLBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-17(9-13-3-5-15(21-2)6-4-13)16(20)11-18-8-7-14(10-18)12-19/h3-6,14,19H,7-12H2,1-2H3.
What are the key properties of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 308.45 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 111442763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).