5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one

C17H26N2O2S — CID 45182199

IUPAC5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one
SMILESCOc1ccc(CNCCC2CCC(=O)N2CCSC)cc1
InChIInChI=1S/C17H26N2O2S/c1-21-16-6-3-14(4-7-16)13-18-10-9-15-5-8-17(20)19(15)11-12-22-2/h3-4,6-7,15,18H,5,8-13H2,1-2H3
InChIKeyWWRZELNHTMLRAO-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.53
Rot. Bonds9

About 5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one

5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one (PubChem CID 45182199) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one
PubChem CID45182199
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one
SMILESCOc1ccc(CNCCC2CCC(=O)N2CCSC)cc1
InChIInChI=1S/C17H26N2O2S/c1-21-16-6-3-14(4-7-16)13-18-10-9-15-5-8-17(20)19(15)11-12-22-2/h3-4,6-7,15,18H,5,8-13H2,1-2H3
InChIKeyWWRZELNHTMLRAO-UHFFFAOYSA-N
XLogP2.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 26337815
1-[2-(4-fluorophenyl)ethyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45185202
(5S)-1-[2-(4-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 26343476
1-(2-methoxyethyl)-5-[2-(naphthalen-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 118757536
(5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 26283248
5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one
CID 45238572
(5R)-1-[2-(dimethylamino)ethyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 125163911
(5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 125179028
5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]pyrrolidin-2-one
CID 126466784
N-[(4-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658332
(5R)-1-[(4-chlorophenyl)methyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 26356442
5-[2-(ethylamino)ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one
CID 56859292

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one?
The IUPAC name of 5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one (CID 45182199) is 5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one?
The canonical SMILES for 5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one is COc1ccc(CNCCC2CCC(=O)N2CCSC)cc1.
What is the InChIKey of 5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one?
The InChIKey is WWRZELNHTMLRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-21-16-6-3-14(4-7-16)13-18-10-9-15-5-8-17(20)19(15)11-12-22-2/h3-4,6-7,15,18H,5,8-13H2,1-2H3.
What are the key properties of 5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one?
5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one has a molecular weight of 322.47 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one is sourced from PubChem (CID 45182199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).