(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol

C18H34N2O3 — CID 98588158

IUPAC(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
SMILESOCCN1CCN(C[C@@H](O)COCC[C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C18H34N2O3/c21-9-8-19-4-6-20(7-5-19)13-18(22)14-23-10-3-17-12-15-1-2-16(17)11-15/h15-18,21-22H,1-14H2/t15-,16-,17-,18+/m0/s1
InChIKeyQUSNKRWGCRABRJ-XLAORIBOSA-N
MW326.48 g/mol
LogP0.80
Rot. Bonds9

About (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol

(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol (PubChem CID 98588158) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
PubChem CID98588158
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Name(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
SMILESOCCN1CCN(C[C@@H](O)COCC[C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C18H34N2O3/c21-9-8-19-4-6-20(7-5-19)13-18(22)14-23-10-3-17-12-15-1-2-16(17)11-15/h15-18,21-22H,1-14H2/t15-,16-,17-,18+/m0/s1
InChIKeyQUSNKRWGCRABRJ-XLAORIBOSA-N
XLogP0.80
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 124853517
(2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 98734867
(2S)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-morpholin-4-ylpropan-2-ol
CID 124853914
(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 98184974
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 124853742
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
CID 98310094
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
CID 124853866
(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 98588160
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98734909
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98734908
(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98184986
(2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 98184781

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol (CID 98588158) is (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol is OCCN1CCN(C[C@@H](O)COCC[C@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The InChIKey is QUSNKRWGCRABRJ-XLAORIBOSA-N. The full InChI is InChI=1S/C18H34N2O3/c21-9-8-19-4-6-20(7-5-19)13-18(22)14-23-10-3-17-12-15-1-2-16(17)11-15/h15-18,21-22H,1-14H2/t15-,16-,17-,18+/m0/s1.
What are the key properties of (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol has a molecular weight of 326.48 g/mol, XLogP of 0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 98588158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).