methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate

C22H34N2O4 — CID 45190866

IUPACmethyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate
SMILESC=C(C)CN(C)Cc1cccc(OCC(O)CN2CCC(C(=O)OC)CC2)c1
InChIInChI=1S/C22H34N2O4/c1-17(2)13-23(3)14-18-6-5-7-21(12-18)28-16-20(25)15-24-10-8-19(9-11-24)22(26)27-4/h5-7,12,19-20,25H,1,8-11,13-16H2,2-4H3
InChIKeyFMZKRNQJGUTLQC-UHFFFAOYSA-N
MW390.52 g/mol
LogP2.32
Rot. Bonds10

About methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate

methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate (PubChem CID 45190866) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate
PubChem CID45190866
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Namemethyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate
SMILESC=C(C)CN(C)Cc1cccc(OCC(O)CN2CCC(C(=O)OC)CC2)c1
InChIInChI=1S/C22H34N2O4/c1-17(2)13-23(3)14-18-6-5-7-21(12-18)28-16-20(25)15-24-10-8-19(9-11-24)22(26)27-4/h5-7,12,19-20,25H,1,8-11,13-16H2,2-4H3
InChIKeyFMZKRNQJGUTLQC-UHFFFAOYSA-N
XLogP2.32
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45252161
methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 42515644
methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45180510
methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503
2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide
CID 97273675
methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45236545
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
(2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 97274159
1-(azepan-1-yl)-3-[3-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]phenoxy]propan-2-ol
CID 45204138
1-(azepan-1-yl)-3-[3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenoxy]propan-2-ol
CID 45207449
1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45195045

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate (CID 45190866) is methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate is C=C(C)CN(C)Cc1cccc(OCC(O)CN2CCC(C(=O)OC)CC2)c1.
What is the InChIKey of methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate?
The InChIKey is FMZKRNQJGUTLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-17(2)13-23(3)14-18-6-5-7-21(12-18)28-16-20(25)15-24-10-8-19(9-11-24)22(26)27-4/h5-7,12,19-20,25H,1,8-11,13-16H2,2-4H3.
What are the key properties of methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate?
methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 45190866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).