1-ethyl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyrrolidine-3-carboxamide

C18H26N2OS — CID 46992546

IUPAC1-ethyl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN(CCSc1ccccc1)C(=O)C1CCN(CC)C1
InChIInChI=1S/C18H26N2OS/c1-3-11-20(13-14-22-17-8-6-5-7-9-17)18(21)16-10-12-19(4-2)15-16/h3,5-9,16H,1,4,10-15H2,2H3
InChIKeyJGLIZSNHHMVUDJ-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.14
Rot. Bonds8

About 1-ethyl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyrrolidine-3-carboxamide

1-ethyl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyrrolidine-3-carboxamide (PubChem CID 46992546) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-ethyl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyrrolidine-3-carboxamide
PubChem CID46992546
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name1-ethyl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN(CCSc1ccccc1)C(=O)C1CCN(CC)C1
InChIInChI=1S/C18H26N2OS/c1-3-11-20(13-14-22-17-8-6-5-7-9-17)18(21)16-10-12-19(4-2)15-16/h3,5-9,16H,1,4,10-15H2,2H3
InChIKeyJGLIZSNHHMVUDJ-UHFFFAOYSA-N
XLogP3.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyrrolidine-3-carboxamide?
The IUPAC name of 1-ethyl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyrrolidine-3-carboxamide (CID 46992546) is 1-ethyl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-ethyl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyrrolidine-3-carboxamide is C=CCN(CCSc1ccccc1)C(=O)C1CCN(CC)C1.
What is the InChIKey of 1-ethyl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyrrolidine-3-carboxamide?
The InChIKey is JGLIZSNHHMVUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-3-11-20(13-14-22-17-8-6-5-7-9-17)18(21)16-10-12-19(4-2)15-16/h3,5-9,16H,1,4,10-15H2,2H3.
What are the key properties of 1-ethyl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyrrolidine-3-carboxamide?
1-ethyl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyrrolidine-3-carboxamide has a molecular weight of 318.49 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyrrolidine-3-carboxamide is sourced from PubChem (CID 46992546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).