methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate

C23H34N4O4 — CID 45197929

IUPACmethyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
SMILESCCn1cc(CNCc2ccc(OCC(O)CN3CCC(C(=O)OC)CC3)cc2)cn1
InChIInChI=1S/C23H34N4O4/c1-3-27-15-19(14-25-27)13-24-12-18-4-6-22(7-5-18)31-17-21(28)16-26-10-8-20(9-11-26)23(29)30-2/h4-7,14-15,20-21,24,28H,3,8-13,16-17H2,1-2H3
InChIKeyKXZRRPOHOBGUHQ-UHFFFAOYSA-N
MW430.55 g/mol
LogP1.82
Rot. Bonds11

About methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate

methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate (PubChem CID 45197929) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
PubChem CID45197929
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Namemethyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
SMILESCCn1cc(CNCc2ccc(OCC(O)CN3CCC(C(=O)OC)CC3)cc2)cn1
InChIInChI=1S/C23H34N4O4/c1-3-27-15-19(14-25-27)13-24-12-18-4-6-22(7-5-18)31-17-21(28)16-26-10-8-20(9-11-26)23(29)30-2/h4-7,14-15,20-21,24,28H,3,8-13,16-17H2,1-2H3
InChIKeyKXZRRPOHOBGUHQ-UHFFFAOYSA-N
XLogP1.82
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45212737
methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45235231
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
(2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 42474878
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
N-benzyl-1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxamide
CID 24534494
methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 70785884
2-[1-[3-(4-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide
CID 111565278
methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45236545
methyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate
CID 171358667

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate (CID 45197929) is methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate is CCn1cc(CNCc2ccc(OCC(O)CN3CCC(C(=O)OC)CC3)cc2)cn1.
What is the InChIKey of methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The InChIKey is KXZRRPOHOBGUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-3-27-15-19(14-25-27)13-24-12-18-4-6-22(7-5-18)31-17-21(28)16-26-10-8-20(9-11-26)23(29)30-2/h4-7,14-15,20-21,24,28H,3,8-13,16-17H2,1-2H3.
What are the key properties of methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 1.82, 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-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate is sourced from PubChem (CID 45197929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).