5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one

C18H28N2OS — CID 45238572

IUPAC5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one
SMILESCSCCCN1C(=O)CCC1CCNCc1cccc(C)c1
InChIInChI=1S/C18H28N2OS/c1-15-5-3-6-16(13-15)14-19-10-9-17-7-8-18(21)20(17)11-4-12-22-2/h3,5-6,13,17,19H,4,7-12,14H2,1-2H3
InChIKeyAPUGSGOPWGXLEI-UHFFFAOYSA-N
MW320.50 g/mol
LogP3.22
Rot. Bonds9

About 5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one

5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one (PubChem CID 45238572) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one
PubChem CID45238572
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one
SMILESCSCCCN1C(=O)CCC1CCNCc1cccc(C)c1
InChIInChI=1S/C18H28N2OS/c1-15-5-3-6-16(13-15)14-19-10-9-17-7-8-18(21)20(17)11-4-12-22-2/h3,5-6,13,17,19H,4,7-12,14H2,1-2H3
InChIKeyAPUGSGOPWGXLEI-UHFFFAOYSA-N
XLogP3.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one?
The IUPAC name of 5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one (CID 45238572) is 5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one?
The canonical SMILES for 5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one is CSCCCN1C(=O)CCC1CCNCc1cccc(C)c1.
What is the InChIKey of 5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one?
The InChIKey is APUGSGOPWGXLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-15-5-3-6-16(13-15)14-19-10-9-17-7-8-18(21)20(17)11-4-12-22-2/h3,5-6,13,17,19H,4,7-12,14H2,1-2H3.
What are the key properties of 5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one?
5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one has a molecular weight of 320.50 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 45238572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).