1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol

C22H34N4O4 — CID 45232482

IUPAC1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol
SMILESCOc1cc(CNCCCn2cccn2)ccc1OCC(O)CN1CCC(O)CC1
InChIInChI=1S/C22H34N4O4/c1-29-22-14-18(15-23-8-2-10-26-11-3-9-24-26)4-5-21(22)30-17-20(28)16-25-12-6-19(27)7-13-25/h3-5,9,11,14,19-20,23,27-28H,2,6-8,10,12-13,15-17H2,1H3
InChIKeyXGKUEZDAKQOQAY-UHFFFAOYSA-N
MW418.54 g/mol
LogP1.27
Rot. Bonds12

About 1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol

1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol (PubChem CID 45232482) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol
PubChem CID45232482
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Name1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol
SMILESCOc1cc(CNCCCn2cccn2)ccc1OCC(O)CN1CCC(O)CC1
InChIInChI=1S/C22H34N4O4/c1-29-22-14-18(15-23-8-2-10-26-11-3-9-24-26)4-5-21(22)30-17-20(28)16-25-12-6-19(27)7-13-25/h3-5,9,11,14,19-20,23,27-28H,2,6-8,10,12-13,15-17H2,1H3
InChIKeyXGKUEZDAKQOQAY-UHFFFAOYSA-N
XLogP1.27
TPSA92.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol
CID 45200364
1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45203135
1-[(2R)-2-hydroxy-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 42519703
1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 30851907
1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol
CID 45211381
1-[(2R)-3-[4-[[(3-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25371781
1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol
CID 42212119
1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45208013
1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol
CID 42393375
1-[3-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45172860
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol?
The IUPAC name of 1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol (CID 45232482) is 1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol?
The canonical SMILES for 1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol is COc1cc(CNCCCn2cccn2)ccc1OCC(O)CN1CCC(O)CC1.
What is the InChIKey of 1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol?
The InChIKey is XGKUEZDAKQOQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-29-22-14-18(15-23-8-2-10-26-11-3-9-24-26)4-5-21(22)30-17-20(28)16-25-12-6-19(27)7-13-25/h3-5,9,11,14,19-20,23,27-28H,2,6-8,10,12-13,15-17H2,1H3.
What are the key properties of 1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol?
1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol has a molecular weight of 418.54 g/mol, XLogP of 1.27, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol is sourced from PubChem (CID 45232482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).