methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate

C22H32N4O4 — CID 45212737

IUPACmethyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(O)COc2ccc(CNCCc3cn[nH]c3)cc2)CC1
InChIInChI=1S/C22H32N4O4/c1-29-22(28)19-7-10-26(11-8-19)15-20(27)16-30-21-4-2-17(3-5-21)12-23-9-6-18-13-24-25-14-18/h2-5,13-14,19-20,23,27H,6-12,15-16H2,1H3,(H,24,25)
InChIKeyBRLAGPWZAIKJOO-UHFFFAOYSA-N
MW416.52 g/mol
LogP1.37
Rot. Bonds11

About methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate

methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate (PubChem CID 45212737) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate
PubChem CID45212737
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Namemethyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(O)COc2ccc(CNCCc3cn[nH]c3)cc2)CC1
InChIInChI=1S/C22H32N4O4/c1-29-22(28)19-7-10-26(11-8-19)15-20(27)16-30-21-4-2-17(3-5-21)12-23-9-6-18-13-24-25-14-18/h2-5,13-14,19-20,23,27H,6-12,15-16H2,1H3,(H,24,25)
InChIKeyBRLAGPWZAIKJOO-UHFFFAOYSA-N
XLogP1.37
TPSA99.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45235231
methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45197929
methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45212235
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-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45180510
(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 42591160
methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503
(2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 42241832
2-[1-[3-(4-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide
CID 111565278
N-benzyl-1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxamide
CID 24534494
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylpiperidine-4-carboxamide
CID 110882716

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate (CID 45212737) is methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(O)COc2ccc(CNCCc3cn[nH]c3)cc2)CC1.
What is the InChIKey of methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate?
The InChIKey is BRLAGPWZAIKJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-29-22(28)19-7-10-26(11-8-19)15-20(27)16-30-21-4-2-17(3-5-21)12-23-9-6-18-13-24-25-14-18/h2-5,13-14,19-20,23,27H,6-12,15-16H2,1H3,(H,24,25).
What are the key properties of methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate?
methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 1.37, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 45212737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).