methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate

C24H36N4O4 — CID 45212235

IUPACmethyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(O)COc2ccc(CNCCn3nc(C)cc3C)cc2)CC1
InChIInChI=1S/C24H36N4O4/c1-18-14-19(2)28(26-18)13-10-25-15-20-4-6-23(7-5-20)32-17-22(29)16-27-11-8-21(9-12-27)24(30)31-3/h4-7,14,21-22,25,29H,8-13,15-17H2,1-3H3
InChIKeyQITFCHMIBVEVPQ-UHFFFAOYSA-N
MW444.58 g/mol
LogP1.91
Rot. Bonds11

About methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate

methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate (PubChem CID 45212235) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
PubChem CID45212235
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Namemethyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(O)COc2ccc(CNCCn3nc(C)cc3C)cc2)CC1
InChIInChI=1S/C24H36N4O4/c1-18-14-19(2)28(26-18)13-10-25-15-20-4-6-23(7-5-20)32-17-22(29)16-27-11-8-21(9-12-27)24(30)31-3/h4-7,14,21-22,25,29H,8-13,15-17H2,1-3H3
InChIKeyQITFCHMIBVEVPQ-UHFFFAOYSA-N
XLogP1.91
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45212737
1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45200245
(2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 25292162
1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45182134
methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45197929
(2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 29149857
1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45203135
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
4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one
CID 2089105

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate (CID 45212235) is methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(O)COc2ccc(CNCCn3nc(C)cc3C)cc2)CC1.
What is the InChIKey of methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The InChIKey is QITFCHMIBVEVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-18-14-19(2)28(26-18)13-10-25-15-20-4-6-23(7-5-20)32-17-22(29)16-27-11-8-21(9-12-27)24(30)31-3/h4-7,14,21-22,25,29H,8-13,15-17H2,1-3H3.
What are the key properties of methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 1.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate is sourced from PubChem (CID 45212235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).