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

C23H36N2O4 — CID 45252161

IUPACmethyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
SMILESC=C(C)CN(CC)Cc1cccc(OCC(O)CN2CCC(C(=O)OC)CC2)c1
InChIInChI=1S/C23H36N2O4/c1-5-24(14-18(2)3)15-19-7-6-8-22(13-19)29-17-21(26)16-25-11-9-20(10-12-25)23(27)28-4/h6-8,13,20-21,26H,2,5,9-12,14-17H2,1,3-4H3
InChIKeyQDMZEZYJYRFQAQ-UHFFFAOYSA-N
MW404.55 g/mol
LogP2.71
Rot. Bonds11

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

methyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate (PubChem CID 45252161) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is methyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
PubChem CID45252161
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Namemethyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
SMILESC=C(C)CN(CC)Cc1cccc(OCC(O)CN2CCC(C(=O)OC)CC2)c1
InChIInChI=1S/C23H36N2O4/c1-5-24(14-18(2)3)15-19-7-6-8-22(13-19)29-17-21(26)16-25-11-9-20(10-12-25)23(27)28-4/h6-8,13,20-21,26H,2,5,9-12,14-17H2,1,3-4H3
InChIKeyQDMZEZYJYRFQAQ-UHFFFAOYSA-N
XLogP2.71
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 52.71
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-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45190866
methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503
methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45180510
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-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 42531548
methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45236545
methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 70785884
(2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 30673704
2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide
CID 97273675
(2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 97274159
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone
CID 55514344
(2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 92641169

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate (CID 45252161) is methyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate is C=C(C)CN(CC)Cc1cccc(OCC(O)CN2CCC(C(=O)OC)CC2)c1.
What is the InChIKey of methyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The InChIKey is QDMZEZYJYRFQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-5-24(14-18(2)3)15-19-7-6-8-22(13-19)29-17-21(26)16-25-11-9-20(10-12-25)23(27)28-4/h6-8,13,20-21,26H,2,5,9-12,14-17H2,1,3-4H3.
What are the key properties of methyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
methyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate has a molecular weight of 404.55 g/mol, XLogP of 2.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate is sourced from PubChem (CID 45252161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).