1-[2-hydroxy-3-[methyl-[(5-methylthiophen-2-yl)methyl]amino]propyl]pyrrolidin-2-one

C14H22N2O2S — CID 111116556

IUPAC1-[2-hydroxy-3-[methyl-[(5-methylthiophen-2-yl)methyl]amino]propyl]pyrrolidin-2-one
SMILESCc1ccc(CN(C)CC(O)CN2CCCC2=O)s1
InChIInChI=1S/C14H22N2O2S/c1-11-5-6-13(19-11)10-15(2)8-12(17)9-16-7-3-4-14(16)18/h5-6,12,17H,3-4,7-10H2,1-2H3
InChIKeyKEONYXYQMNRWCP-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.47
Rot. Bonds6

About 1-[2-hydroxy-3-[methyl-[(5-methylthiophen-2-yl)methyl]amino]propyl]pyrrolidin-2-one

1-[2-hydroxy-3-[methyl-[(5-methylthiophen-2-yl)methyl]amino]propyl]pyrrolidin-2-one (PubChem CID 111116556) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[methyl-[(5-methylthiophen-2-yl)methyl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-[methyl-[(5-methylthiophen-2-yl)methyl]amino]propyl]pyrrolidin-2-one
PubChem CID111116556
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-[2-hydroxy-3-[methyl-[(5-methylthiophen-2-yl)methyl]amino]propyl]pyrrolidin-2-one
SMILESCc1ccc(CN(C)CC(O)CN2CCCC2=O)s1
InChIInChI=1S/C14H22N2O2S/c1-11-5-6-13(19-11)10-15(2)8-12(17)9-16-7-3-4-14(16)18/h5-6,12,17H,3-4,7-10H2,1-2H3
InChIKeyKEONYXYQMNRWCP-UHFFFAOYSA-N
XLogP1.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[methyl-[(5-methylthiophen-2-yl)methyl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-hydroxy-3-[methyl-[(5-methylthiophen-2-yl)methyl]amino]propyl]pyrrolidin-2-one (CID 111116556) is 1-[2-hydroxy-3-[methyl-[(5-methylthiophen-2-yl)methyl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-hydroxy-3-[methyl-[(5-methylthiophen-2-yl)methyl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-hydroxy-3-[methyl-[(5-methylthiophen-2-yl)methyl]amino]propyl]pyrrolidin-2-one is Cc1ccc(CN(C)CC(O)CN2CCCC2=O)s1.
What is the InChIKey of 1-[2-hydroxy-3-[methyl-[(5-methylthiophen-2-yl)methyl]amino]propyl]pyrrolidin-2-one?
The InChIKey is KEONYXYQMNRWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-11-5-6-13(19-11)10-15(2)8-12(17)9-16-7-3-4-14(16)18/h5-6,12,17H,3-4,7-10H2,1-2H3.
What are the key properties of 1-[2-hydroxy-3-[methyl-[(5-methylthiophen-2-yl)methyl]amino]propyl]pyrrolidin-2-one?
1-[2-hydroxy-3-[methyl-[(5-methylthiophen-2-yl)methyl]amino]propyl]pyrrolidin-2-one has a molecular weight of 282.41 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[methyl-[(5-methylthiophen-2-yl)methyl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 111116556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).