methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate

C25H40N2O4 — CID 70785884

IUPACmethyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(O)COc2cccc(CNCCCC3CCCC3)c2)CC1
InChIInChI=1S/C25H40N2O4/c1-30-25(29)22-11-14-27(15-12-22)18-23(28)19-31-24-10-4-8-21(16-24)17-26-13-5-9-20-6-2-3-7-20/h4,8,10,16,20,22-23,26,28H,2-3,5-7,9,11-15,17-19H2,1H3
InChIKeyWCYYHVJPVVLJCY-UHFFFAOYSA-N
MW432.61 g/mol
LogP3.37
Rot. Bonds12

About methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate

methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate (PubChem CID 70785884) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
PubChem CID70785884
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Namemethyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(O)COc2cccc(CNCCCC3CCCC3)c2)CC1
InChIInChI=1S/C25H40N2O4/c1-30-25(29)22-11-14-27(15-12-22)18-23(28)19-31-24-10-4-8-21(16-24)17-26-13-5-9-20-6-2-3-7-20/h4,8,10,16,20,22-23,26,28H,2-3,5-7,9,11-15,17-19H2,1H3
InChIKeyWCYYHVJPVVLJCY-UHFFFAOYSA-N
XLogP3.37
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503
methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45235231
1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 42513203
methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45236545
methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45190866
1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45195045
methyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45252161
methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45212235
1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45205742
methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45212737

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate (CID 70785884) is methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(O)COc2cccc(CNCCCC3CCCC3)c2)CC1.
What is the InChIKey of methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The InChIKey is WCYYHVJPVVLJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-30-25(29)22-11-14-27(15-12-22)18-23(28)19-31-24-10-4-8-21(16-24)17-26-13-5-9-20-6-2-3-7-20/h4,8,10,16,20,22-23,26,28H,2-3,5-7,9,11-15,17-19H2,1H3.
What are the key properties of methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate has a molecular weight of 432.61 g/mol, XLogP of 3.37, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate is sourced from PubChem (CID 70785884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).