1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol

C23H31ClN2O3 — CID 45205742

IUPAC1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol
SMILESOC1CCN(CC(O)COc2cccc(CNCCc3ccccc3Cl)c2)CC1
InChIInChI=1S/C23H31ClN2O3/c24-23-7-2-1-5-19(23)8-11-25-15-18-4-3-6-22(14-18)29-17-21(28)16-26-12-9-20(27)10-13-26/h1-7,14,20-21,25,27-28H,8-13,15-17H2
InChIKeySYPRRHHHWFRMET-UHFFFAOYSA-N
MW418.97 g/mol
LogP2.87
Rot. Bonds10

About 1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol

1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol (PubChem CID 45205742) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is 1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol
PubChem CID45205742
Molecular FormulaC23H31ClN2O3
Molecular Weight418.97 g/mol
Exact Mass418.20
IUPAC Name1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol
SMILESOC1CCN(CC(O)COc2cccc(CNCCc3ccccc3Cl)c2)CC1
InChIInChI=1S/C23H31ClN2O3/c24-23-7-2-1-5-19(23)8-11-25-15-18-4-3-6-22(14-18)29-17-21(28)16-26-12-9-20(27)10-13-26/h1-7,14,20-21,25,27-28H,8-13,15-17H2
InChIKeySYPRRHHHWFRMET-UHFFFAOYSA-N
XLogP2.87
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 42513203
(2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 25458832
(2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29029502
1-morpholin-4-yl-3-[3-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 45204618
4-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]cyclohexan-1-ol
CID 45188341
1-[(2R)-3-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 26395367
methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 70785884
1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol
CID 45216069
1-[(2R)-3-[4-[[(3-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25371781
methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45180510
methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 42531548
(2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 25384279

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol?
The IUPAC name of 1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol (CID 45205742) is 1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol?
The canonical SMILES for 1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol is OC1CCN(CC(O)COc2cccc(CNCCc3ccccc3Cl)c2)CC1.
What is the InChIKey of 1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol?
The InChIKey is SYPRRHHHWFRMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O3/c24-23-7-2-1-5-19(23)8-11-25-15-18-4-3-6-22(14-18)29-17-21(28)16-26-12-9-20(27)10-13-26/h1-7,14,20-21,25,27-28H,8-13,15-17H2.
What are the key properties of 1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol?
1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol has a molecular weight of 418.97 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol is sourced from PubChem (CID 45205742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).