1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one

C18H28N2O3 — CID 111122276

IUPAC1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one
SMILESCc1cc(C)cc(OCC(O)CN(C)CCN2CCCC2=O)c1
InChIInChI=1S/C18H28N2O3/c1-14-9-15(2)11-17(10-14)23-13-16(21)12-19(3)7-8-20-6-4-5-18(20)22/h9-11,16,21H,4-8,12-13H2,1-3H3
InChIKeyWMUCBRMSFMNOSF-UHFFFAOYSA-N
MW320.43 g/mol
LogP1.60
Rot. Bonds8

About 1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one

1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one (PubChem CID 111122276) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one
PubChem CID111122276
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one
SMILESCc1cc(C)cc(OCC(O)CN(C)CCN2CCCC2=O)c1
InChIInChI=1S/C18H28N2O3/c1-14-9-15(2)11-17(10-14)23-13-16(21)12-19(3)7-8-20-6-4-5-18(20)22/h9-11,16,21H,4-8,12-13H2,1-3H3
InChIKeyWMUCBRMSFMNOSF-UHFFFAOYSA-N
XLogP1.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one
CID 111121945
1-[butyl(methyl)amino]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 78782909
1-(3,5-dimethylphenoxy)-3-[methyl(3,3,3-trifluoropropyl)amino]propan-2-ol
CID 110905337
1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129454854
1-[2,2-difluoroethyl(methyl)amino]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 110936185
1-[2-[[2-(4-bromophenyl)-2-hydroxyethyl]-methylamino]ethyl]pyrrolidin-2-one
CID 111121937
1-(3,5-dimethylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol
CID 110936161
1-[2-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129454168
1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129457094
1-(3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3386373
1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129455458
ethyl (2S)-2-[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]propanoate
CID 95625759

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one (CID 111122276) is 1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one is Cc1cc(C)cc(OCC(O)CN(C)CCN2CCCC2=O)c1.
What is the InChIKey of 1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one?
The InChIKey is WMUCBRMSFMNOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14-9-15(2)11-17(10-14)23-13-16(21)12-19(3)7-8-20-6-4-5-18(20)22/h9-11,16,21H,4-8,12-13H2,1-3H3.
What are the key properties of 1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one?
1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one has a molecular weight of 320.43 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 111122276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).