2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C23H36N2O4 — CID 155984686

IUPAC2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCN(Cc1ccc(OCC(=O)N2CCCC2)cc1)CC(O)COC1CCCCC1
InChIInChI=1S/C23H36N2O4/c1-24(16-20(26)17-28-21-7-3-2-4-8-21)15-19-9-11-22(12-10-19)29-18-23(27)25-13-5-6-14-25/h9-12,20-21,26H,2-8,13-18H2,1H3
InChIKeyTYDIVHZHLBKLIX-UHFFFAOYSA-N
MW404.55 g/mol
LogP2.83
Rot. Bonds10

About 2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 155984686) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID155984686
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCN(Cc1ccc(OCC(=O)N2CCCC2)cc1)CC(O)COC1CCCCC1
InChIInChI=1S/C23H36N2O4/c1-24(16-20(26)17-28-21-7-3-2-4-8-21)15-19-9-11-22(12-10-19)29-18-23(27)25-13-5-6-14-25/h9-12,20-21,26H,2-8,13-18H2,1H3
InChIKeyTYDIVHZHLBKLIX-UHFFFAOYSA-N
XLogP2.83
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

1-cyclohexyloxy-3-[[4-(3-hydroxypropoxy)phenyl]methyl-methylamino]propan-2-ol
CID 132777480
1-cyclohexyloxy-3-[methyl-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]propan-2-ol
CID 155984691
1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129455458
2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 75261427
(2R)-1-cyclohexyloxy-3-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol
CID 129455200
2-[4-[[methyl-[(5-methylpyrazolidin-3-yl)methyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 75260585
1-cyclohexyloxy-3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]propan-2-ol
CID 155984690
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
2-[4-[[methyl-[(1R)-1-pyridin-4-ylethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 99927298
1-piperidin-1-yl-2-(4-propoxyphenoxy)ethanone
CID 4732677
2-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 129458218
2-(4-ethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134026639

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 155984686) is 2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is CN(Cc1ccc(OCC(=O)N2CCCC2)cc1)CC(O)COC1CCCCC1.
What is the InChIKey of 2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is TYDIVHZHLBKLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-24(16-20(26)17-28-21-7-3-2-4-8-21)15-19-9-11-22(12-10-19)29-18-23(27)25-13-5-6-14-25/h9-12,20-21,26H,2-8,13-18H2,1H3.
What are the key properties of 2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 404.55 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 155984686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).