1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol

C24H38N4O4 — CID 45203135

IUPAC1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
SMILESCOc1cc(CNCCCn2nc(C)cc2C)ccc1OCC(O)CN1CCC(O)CC1
InChIInChI=1S/C24H38N4O4/c1-18-13-19(2)28(26-18)10-4-9-25-15-20-5-6-23(24(14-20)31-3)32-17-22(30)16-27-11-7-21(29)8-12-27/h5-6,13-14,21-22,25,29-30H,4,7-12,15-17H2,1-3H3
InChIKeyKXWYFKRRAYVZGF-UHFFFAOYSA-N
MW446.59 g/mol
LogP1.88
Rot. Bonds12

About 1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol

1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol (PubChem CID 45203135) has the molecular formula C24H38N4O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
PubChem CID45203135
Molecular FormulaC24H38N4O4
Molecular Weight446.59 g/mol
Exact Mass446.29
IUPAC Name1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
SMILESCOc1cc(CNCCCn2nc(C)cc2C)ccc1OCC(O)CN1CCC(O)CC1
InChIInChI=1S/C24H38N4O4/c1-18-13-19(2)28(26-18)10-4-9-25-15-20-5-6-23(24(14-20)31-3)32-17-22(30)16-27-11-7-21(29)8-12-27/h5-6,13-14,21-22,25,29-30H,4,7-12,15-17H2,1-3H3
InChIKeyKXWYFKRRAYVZGF-UHFFFAOYSA-N
XLogP1.88
TPSA92.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 51.88
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-[(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-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 45232482
1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45200245
1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 42452870
(2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 25292162
(2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 29149857
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-[3-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45172860
3-(3,5-dimethylpyrazol-1-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 78804390
1-[(2R)-2-hydroxy-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 42519703
1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol
CID 42393375
1-[(2R)-3-[4-[[(3-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25371781

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The IUPAC name of 1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol (CID 45203135) is 1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The canonical SMILES for 1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol is COc1cc(CNCCCn2nc(C)cc2C)ccc1OCC(O)CN1CCC(O)CC1.
What is the InChIKey of 1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The InChIKey is KXWYFKRRAYVZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O4/c1-18-13-19(2)28(26-18)10-4-9-25-15-20-5-6-23(24(14-20)31-3)32-17-22(30)16-27-11-7-21(29)8-12-27/h5-6,13-14,21-22,25,29-30H,4,7-12,15-17H2,1-3H3.
What are the key properties of 1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol has a molecular weight of 446.59 g/mol, XLogP of 1.88, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol is sourced from PubChem (CID 45203135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).