(3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol

C19H26ClN3O3 — CID 56883721

IUPAC(3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESOC[C@H]1CCN(Cc2cc(Cl)ccc2OCCCn2ccnc2)C[C@H]1O
InChIInChI=1S/C19H26ClN3O3/c20-17-2-3-19(26-9-1-6-22-8-5-21-14-22)16(10-17)11-23-7-4-15(13-24)18(25)12-23/h2-3,5,8,10,14-15,18,24-25H,1,4,6-7,9,11-13H2/t15-,18-/m1/s1
InChIKeyRQKBQRPYSFCZDA-CRAIPNDOSA-N
MW379.89 g/mol
LogP2.18
Rot. Bonds8

About (3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol

(3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 56883721) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is (3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol
PubChem CID56883721
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name(3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESOC[C@H]1CCN(Cc2cc(Cl)ccc2OCCCn2ccnc2)C[C@H]1O
InChIInChI=1S/C19H26ClN3O3/c20-17-2-3-19(26-9-1-6-22-8-5-21-14-22)16(10-17)11-23-7-4-15(13-24)18(25)12-23/h2-3,5,8,10,14-15,18,24-25H,1,4,6-7,9,11-13H2/t15-,18-/m1/s1
InChIKeyRQKBQRPYSFCZDA-CRAIPNDOSA-N
XLogP2.18
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide
CID 99959538
(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 134714356
N-[[5-chloro-2-(2-imidazol-1-ylethoxy)phenyl]methyl]cyclopropanamine
CID 60883707
(3S,4R)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155911283
[1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane
CID 171625215
1-[6-(4-chloro-2-methylphenoxy)hexyl]imidazole;hydrochloride
CID 18921924
1-[4-(4-chlorophenoxy)butyl]imidazole
CID 2843495
(3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol
CID 155911930
(3R,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155493220
4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
CID 138384911
1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole
CID 77085814
1-[3-[(6-chloro-1,3-benzodioxol-4-yl)oxy]propyl]imidazole
CID 22355422

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol (CID 56883721) is (3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol is OC[C@H]1CCN(Cc2cc(Cl)ccc2OCCCn2ccnc2)C[C@H]1O.
What is the InChIKey of (3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is RQKBQRPYSFCZDA-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c20-17-2-3-19(26-9-1-6-22-8-5-21-14-22)16(10-17)11-23-7-4-15(13-24)18(25)12-23/h2-3,5,8,10,14-15,18,24-25H,1,4,6-7,9,11-13H2/t15-,18-/m1/s1.
What are the key properties of (3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol?
(3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 379.89 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 56883721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).