(3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol

C13H23N3O2 — CID 56899943

IUPAC(3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
SMILESCCCn1ccnc1CN1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C13H23N3O2/c1-2-5-16-7-4-14-13(16)9-15-6-3-11(10-17)12(18)8-15/h4,7,11-12,17-18H,2-3,5-6,8-10H2,1H3/t11-,12-/m1/s1
InChIKeyXNYQGKXUOUYZKE-VXGBXAGGSA-N
MW253.35 g/mol
LogP0.47
Rot. Bonds5

About (3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol

(3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol (PubChem CID 56899943) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is (3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
PubChem CID56899943
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name(3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
SMILESCCCn1ccnc1CN1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C13H23N3O2/c1-2-5-16-7-4-14-13(16)9-15-6-3-11(10-17)12(18)8-15/h4,7,11-12,17-18H,2-3,5-6,8-10H2,1H3/t11-,12-/m1/s1
InChIKeyXNYQGKXUOUYZKE-VXGBXAGGSA-N
XLogP0.47
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-methyl-1-[(1-propylimidazol-2-yl)methyl]pyrrolidine-3-carboxamide
CID 99932022
(1R,5S)-8-methoxy-3-[(1-propylimidazol-2-yl)methyl]-3-azabicyclo[3.2.1]octane
CID 77098146
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
CID 50968231
[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methanol
CID 62735695
N-[(3R,4R)-4-hydroxy-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 110133205
(1-methylimidazol-2-yl)-[1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 70740554
(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-ol
CID 107226188
(3R)-1-[(1-propylimidazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 99931486
1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-3-amine
CID 62736236
(3S,4S)-4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]piperidin-3-ol
CID 50959319
3-ethyl-1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-amine
CID 81460655
2-[(1-propylimidazol-2-yl)methyl]cycloheptan-1-ol
CID 79760679

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol (CID 56899943) is (3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol is CCCn1ccnc1CN1CC[C@H](CO)[C@H](O)C1.
What is the InChIKey of (3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol?
The InChIKey is XNYQGKXUOUYZKE-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-2-5-16-7-4-14-13(16)9-15-6-3-11(10-17)12(18)8-15/h4,7,11-12,17-18H,2-3,5-6,8-10H2,1H3/t11-,12-/m1/s1.
What are the key properties of (3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol?
(3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol has a molecular weight of 253.35 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 56899943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).