2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C21H33N3O3 — CID 46634139

IUPAC2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(C)c(OCC(O)CN2CCN(CC(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C21H33N3O3/c1-17-5-6-18(2)20(13-17)27-16-19(25)14-22-9-11-23(12-10-22)15-21(26)24-7-3-4-8-24/h5-6,13,19,25H,3-4,7-12,14-16H2,1-2H3
InChIKeyQQQXYVROWPFNIJ-UHFFFAOYSA-N
MW375.51 g/mol
LogP1.28
Rot. Bonds7

About 2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 46634139) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID46634139
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(C)c(OCC(O)CN2CCN(CC(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C21H33N3O3/c1-17-5-6-18(2)20(13-17)27-16-19(25)14-22-9-11-23(12-10-22)15-21(26)24-7-3-4-8-24/h5-6,13,19,25H,3-4,7-12,14-16H2,1-2H3
InChIKeyQQQXYVROWPFNIJ-UHFFFAOYSA-N
XLogP1.28
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one
CID 110899794
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 7689535
cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 52533613
ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate
CID 24534312
1-(2,4-dimethylphenoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2770287
methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate
CID 34531234
1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 16553382
(2R)-1-(2,5-dimethylphenoxy)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 30960704
1-[1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]pyrrolidin-2-one
CID 111102174
(3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
CID 111123240

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 46634139) is 2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is Cc1ccc(C)c(OCC(O)CN2CCN(CC(=O)N3CCCC3)CC2)c1.
What is the InChIKey of 2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is QQQXYVROWPFNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-17-5-6-18(2)20(13-17)27-16-19(25)14-22-9-11-23(12-10-22)15-21(26)24-7-3-4-8-24/h5-6,13,19,25H,3-4,7-12,14-16H2,1-2H3.
What are the key properties of 2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 375.51 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 46634139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).