2-(3,4-dichlorophenyl)-N-methyl-N-[1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylethyl]acetamide

C22H26Cl2N2OS — CID 15130856

IUPAC2-(3,4-dichlorophenyl)-N-methyl-N-[1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCSc1ccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H26Cl2N2OS/c1-25(22(27)14-16-5-10-19(23)20(24)13-16)21(15-26-11-3-4-12-26)17-6-8-18(28-2)9-7-17/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3
InChIKeyBHKMFILYWFYRAV-UHFFFAOYSA-N
MW437.44 g/mol
LogP5.55
Rot. Bonds7

About 2-(3,4-dichlorophenyl)-N-methyl-N-[1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylethyl]acetamide

2-(3,4-dichlorophenyl)-N-methyl-N-[1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 15130856) has the molecular formula C22H26Cl2N2OS and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-N-[1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-methyl-N-[1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID15130856
Molecular FormulaC22H26Cl2N2OS
Molecular Weight437.44 g/mol
Exact Mass436.11
IUPAC Name2-(3,4-dichlorophenyl)-N-methyl-N-[1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCSc1ccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H26Cl2N2OS/c1-25(22(27)14-16-5-10-19(23)20(24)13-16)21(15-26-11-3-4-12-26)17-6-8-18(28-2)9-7-17/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3
InChIKeyBHKMFILYWFYRAV-UHFFFAOYSA-N
XLogP5.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

rel-3,4-Dichloro-N-methyl-N-((1R,2R)-2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 3036289
3,4-Dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 5619
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 3082718
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(1-pyrrolidinyl)cyclohexyl]acetamide
CID 6604724
2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 4545429
2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
CID 9822764
(-)-U-50488 Hydrochloride
CID 9931141
2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 15697372
2-(3,4-dichlorophenyl)-1-[4-(piperidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 15697375
3-(3,4-Dichloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 22573205
2-(3,4-Dichloro-phenyl)-N-methyl-N-(2-pyrrolidin-1-yl-cyclohexyl)-acetamide
CID 11957597
2-(3,4-Dichloro-phenyl)-N-methyl-N-((R)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 14804469

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylethyl]acetamide (CID 15130856) is 2-(3,4-dichlorophenyl)-N-methyl-N-[1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-methyl-N-[1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-methyl-N-[1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylethyl]acetamide is CSc1ccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-methyl-N-[1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is BHKMFILYWFYRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2OS/c1-25(22(27)14-16-5-10-19(23)20(24)13-16)21(15-26-11-3-4-12-26)17-6-8-18(28-2)9-7-17/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-N-[1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
2-(3,4-dichlorophenyl)-N-methyl-N-[1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 437.44 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-methyl-N-[1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 15130856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).