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

C23H36N2O3 — CID 98734900

IUPAC(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CCN(C[C@H](O)COCC[C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C23H36N2O3/c1-27-23-5-3-2-4-22(23)25-11-9-24(10-12-25)16-21(26)17-28-13-8-20-15-18-6-7-19(20)14-18/h2-5,18-21,26H,6-17H2,1H3/t18-,19-,20-,21-/m0/s1
InChIKeyHCBFWKUBVSBMCP-TUFLPTIASA-N
MW388.55 g/mol
LogP3.02
Rot. Bonds9

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

(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 98734900) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is (2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
PubChem CID98734900
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CCN(C[C@H](O)COCC[C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C23H36N2O3/c1-27-23-5-3-2-4-22(23)25-11-9-24(10-12-25)16-21(26)17-28-13-8-20-15-18-6-7-19(20)14-18/h2-5,18-21,26H,6-17H2,1H3/t18-,19-,20-,21-/m0/s1
InChIKeyHCBFWKUBVSBMCP-TUFLPTIASA-N
XLogP3.02
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98734901
(2S)-1-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98184980
(2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98184750
(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-[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-[(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
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-undecoxypropan-2-ol
CID 110181867
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2856044
(2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98734816

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 98734900) is (2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is COc1ccccc1N1CCN(C[C@H](O)COCC[C@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of (2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is HCBFWKUBVSBMCP-TUFLPTIASA-N. The full InChI is InChI=1S/C23H36N2O3/c1-27-23-5-3-2-4-22(23)25-11-9-24(10-12-25)16-21(26)17-28-13-8-20-15-18-6-7-19(20)14-18/h2-5,18-21,26H,6-17H2,1H3/t18-,19-,20-,21-/m0/s1.
What are the key properties of (2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 388.55 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 98734900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).