methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate

C23H36N2O4 — CID 45205503

IUPACmethyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cccc(OCC(O)CN3CCCCCC3)c2)CC1
InChIInChI=1S/C23H36N2O4/c1-28-23(27)20-9-13-25(14-10-20)16-19-7-6-8-22(15-19)29-18-21(26)17-24-11-4-2-3-5-12-24/h6-8,15,20-21,26H,2-5,9-14,16-18H2,1H3
InChIKeyUBCKQMQHEIVFJH-UHFFFAOYSA-N
MW404.55 g/mol
LogP2.69
Rot. Bonds8

About methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate

methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate (PubChem CID 45205503) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
PubChem CID45205503
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Namemethyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cccc(OCC(O)CN3CCCCCC3)c2)CC1
InChIInChI=1S/C23H36N2O4/c1-28-23(27)20-9-13-25(14-10-20)16-19-7-6-8-22(15-19)29-18-21(26)17-24-11-4-2-3-5-12-24/h6-8,15,20-21,26H,2-5,9-14,16-18H2,1H3
InChIKeyUBCKQMQHEIVFJH-UHFFFAOYSA-N
XLogP2.69
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate 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

methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45236545
(2R)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285580
(2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285581
(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97274515
methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45180510
methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 42531548
methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 70785884
methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45190866
1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol
CID 172656826
1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
CID 72839922
methyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45252161
(2S)-3-[3-(piperidin-1-ylmethyl)phenoxy]propane-1,2-diol
CID 70943120

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate (CID 45205503) is methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2cccc(OCC(O)CN3CCCCCC3)c2)CC1.
What is the InChIKey of methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is UBCKQMQHEIVFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-28-23(27)20-9-13-25(14-10-20)16-19-7-6-8-22(15-19)29-18-21(26)17-24-11-4-2-3-5-12-24/h6-8,15,20-21,26H,2-5,9-14,16-18H2,1H3.
What are the key properties of methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate?
methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 404.55 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 45205503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).