1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol

C21H36N2O4 — CID 42513203

IUPAC1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol
SMILESCC(C)OCCCNCc1cccc(OC[C@@H](O)CN2CCC(O)CC2)c1
InChIInChI=1S/C21H36N2O4/c1-17(2)26-12-4-9-22-14-18-5-3-6-21(13-18)27-16-20(25)15-23-10-7-19(24)8-11-23/h3,5-6,13,17,19-20,22,24-25H,4,7-12,14-16H2,1-2H3/t20-/m0/s1
InChIKeyZURCDZNFBAJTMT-FQEVSTJZSA-N
MW380.53 g/mol
LogP1.79
Rot. Bonds12

About 1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol

1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol (PubChem CID 42513203) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol
PubChem CID42513203
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC Name1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol
SMILESCC(C)OCCCNCc1cccc(OC[C@@H](O)CN2CCC(O)CC2)c1
InChIInChI=1S/C21H36N2O4/c1-17(2)26-12-4-9-22-14-18-5-3-6-21(13-18)27-16-20(25)15-23-10-7-19(24)8-11-23/h3,5-6,13,17,19-20,22,24-25H,4,7-12,14-16H2,1-2H3/t20-/m0/s1
InChIKeyZURCDZNFBAJTMT-FQEVSTJZSA-N
XLogP1.79
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45205742
methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 70785884
4-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]cyclohexan-1-ol
CID 45188341
1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 45250857
1-morpholin-4-yl-3-[3-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 45204618
1-[(2R)-2-hydroxy-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 42519703
N-[(3-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17208880
(2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 92641169
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
CID 26406279
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
(2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 25458832

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol?
The IUPAC name of 1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol (CID 42513203) is 1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol.
What is the SMILES notation for 1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol?
The canonical SMILES for 1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol is CC(C)OCCCNCc1cccc(OC[C@@H](O)CN2CCC(O)CC2)c1.
What is the InChIKey of 1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol?
The InChIKey is ZURCDZNFBAJTMT-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H36N2O4/c1-17(2)26-12-4-9-22-14-18-5-3-6-21(13-18)27-16-20(25)15-23-10-7-19(24)8-11-23/h3,5-6,13,17,19-20,22,24-25H,4,7-12,14-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol?
1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol has a molecular weight of 380.53 g/mol, XLogP of 1.79, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol is sourced from PubChem (CID 42513203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).