2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C18H29N3OS — CID 91841910

IUPAC2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCN(C)C(=O)CN2CCC(N(C)C)C2)cc1
InChIInChI=1S/C18H29N3OS/c1-15-5-7-17(8-6-15)23-12-11-20(4)18(22)14-21-10-9-16(13-21)19(2)3/h5-8,16H,9-14H2,1-4H3
InChIKeyWPEROTBIHYNEBH-UHFFFAOYSA-N
MW335.52 g/mol
LogP2.18
Rot. Bonds7

About 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 91841910) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID91841910
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCN(C)C(=O)CN2CCC(N(C)C)C2)cc1
InChIInChI=1S/C18H29N3OS/c1-15-5-7-17(8-6-15)23-12-11-20(4)18(22)14-21-10-9-16(13-21)19(2)3/h5-8,16H,9-14H2,1-4H3
InChIKeyWPEROTBIHYNEBH-UHFFFAOYSA-N
XLogP2.18
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 91841910) is 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCN(C)C(=O)CN2CCC(N(C)C)C2)cc1.
What is the InChIKey of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is WPEROTBIHYNEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-15-5-7-17(8-6-15)23-12-11-20(4)18(22)14-21-10-9-16(13-21)19(2)3/h5-8,16H,9-14H2,1-4H3.
What are the key properties of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 335.52 g/mol, XLogP of 2.18, 7 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-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 91841910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).