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

C17H27N3OS — CID 91833363

IUPAC2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1cccc(CN(C)C(=O)CN2CCC(N(C)C)C2)c1
InChIInChI=1S/C17H27N3OS/c1-18(2)15-8-9-20(12-15)13-17(21)19(3)11-14-6-5-7-16(10-14)22-4/h5-7,10,15H,8-9,11-13H2,1-4H3
InChIKeySENRAELCOKUHAY-UHFFFAOYSA-N
MW321.49 g/mol
LogP2.00
Rot. Bonds6

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

2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide (PubChem CID 91833363) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
PubChem CID91833363
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1cccc(CN(C)C(=O)CN2CCC(N(C)C)C2)c1
InChIInChI=1S/C17H27N3OS/c1-18(2)15-8-9-20(12-15)13-17(21)19(3)11-14-6-5-7-16(10-14)22-4/h5-7,10,15H,8-9,11-13H2,1-4H3
InChIKeySENRAELCOKUHAY-UHFFFAOYSA-N
XLogP2.00
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-amino-2-oxoethyl)-N-methyl-N-[(3-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 131890414
2-[(2R)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
CID 124758406
2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
CID 124758405
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 111442763
1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 121498866
1-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8530730
3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125437298
3-[(3S)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125437297
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904141
1-cyclopropyl-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 70775095
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylacetamide
CID 91841851
N-benzyl-N-methyl-2-[3-(methylamino)pyrrolidin-1-yl]acetamide;hydrochloride
CID 119905657

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide (CID 91833363) is 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide is CSc1cccc(CN(C)C(=O)CN2CCC(N(C)C)C2)c1.
What is the InChIKey of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is SENRAELCOKUHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-18(2)15-8-9-20(12-15)13-17(21)19(3)11-14-6-5-7-16(10-14)22-4/h5-7,10,15H,8-9,11-13H2,1-4H3.
What are the key properties of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide?
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 321.49 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 91833363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).