2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C20H27NO2 — CID 23193456

IUPAC2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCCCCCOc1ccc(C#CC2C(O)C3CCN2CC3)cc1
InChIInChI=1S/C20H27NO2/c1-2-3-4-15-23-18-8-5-16(6-9-18)7-10-19-20(22)17-11-13-21(19)14-12-17/h5-6,8-9,17,19-20,22H,2-4,11-15H2,1H3
InChIKeyUSTKDKRUIQVLMJ-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.06
Rot. Bonds5

About 2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 23193456) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID23193456
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCCCCCOc1ccc(C#CC2C(O)C3CCN2CC3)cc1
InChIInChI=1S/C20H27NO2/c1-2-3-4-15-23-18-8-5-16(6-9-18)7-10-19-20(22)17-11-13-21(19)14-12-17/h5-6,8-9,17,19-20,22H,2-4,11-15H2,1H3
InChIKeyUSTKDKRUIQVLMJ-UHFFFAOYSA-N
XLogP3.06
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene
CID 57314707
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
(1R,5S)-2-(4-butoxyphenyl)-2-azabicyclo[3.1.0]hexane
CID 101450568
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110539080
1,4-dipentoxybenzene
CID 18314717
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
CID 172830179
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 23193456) is 2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is CCCCCOc1ccc(C#CC2C(O)C3CCN2CC3)cc1.
What is the InChIKey of 2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is USTKDKRUIQVLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-2-3-4-15-23-18-8-5-16(6-9-18)7-10-19-20(22)17-11-13-21(19)14-12-17/h5-6,8-9,17,19-20,22H,2-4,11-15H2,1H3.
What are the key properties of 2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 313.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 23193456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).