[(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone

C21H36N2O3 — CID 98262293

IUPAC[(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
SMILESC[C@]12CC3CC(C(=O)N4CCN(CCOCCO)CC4)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C21H36N2O3/c1-19-11-17-12-20(2,14-19)16-21(13-17,15-19)18(25)23-5-3-22(4-6-23)7-9-26-10-8-24/h17,24H,3-16H2,1-2H3/t17?,19-,20-,21?/m1/s1
InChIKeyAPTIOMBBOBOKQG-ODKCFSPTSA-N
MW364.53 g/mol
LogP2.14
Rot. Bonds6

About [(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone

[(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone (PubChem CID 98262293) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
PubChem CID98262293
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Name[(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
SMILESC[C@]12CC3CC(C(=O)N4CCN(CCOCCO)CC4)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C21H36N2O3/c1-19-11-17-12-20(2,14-19)16-21(13-17,15-19)18(25)23-5-3-22(4-6-23)7-9-26-10-8-24/h17,24H,3-16H2,1-2H3/t17?,19-,20-,21?/m1/s1
InChIKeyAPTIOMBBOBOKQG-ODKCFSPTSA-N
XLogP2.14
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone (CID 98262293) is [(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone is C[C@]12CC3CC(C(=O)N4CCN(CCOCCO)CC4)(C1)C[C@](C)(C3)C2.
What is the InChIKey of [(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone?
The InChIKey is APTIOMBBOBOKQG-ODKCFSPTSA-N. The full InChI is InChI=1S/C21H36N2O3/c1-19-11-17-12-20(2,14-19)16-21(13-17,15-19)18(25)23-5-3-22(4-6-23)7-9-26-10-8-24/h17,24H,3-16H2,1-2H3/t17?,19-,20-,21?/m1/s1.
What are the key properties of [(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone?
[(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone has a molecular weight of 364.53 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 98262293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).