3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane

C18H27FN2O — CID 71923294

IUPAC3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCCN1CCC2CCC(C1)N2CCCOc1ccc(F)cc1
InChIInChI=1S/C18H27FN2O/c1-2-20-12-10-16-6-7-17(14-20)21(16)11-3-13-22-18-8-4-15(19)5-9-18/h4-5,8-9,16-17H,2-3,6-7,10-14H2,1H3
InChIKeyWKXLYWANEHVQMQ-UHFFFAOYSA-N
MW306.42 g/mol
LogP3.15
Rot. Bonds6

About 3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane

3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 71923294) has the molecular formula C18H27FN2O and a molecular weight of 306.42 g/mol. Its IUPAC name is 3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID71923294
Molecular FormulaC18H27FN2O
Molecular Weight306.42 g/mol
Exact Mass306.21
IUPAC Name3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCCN1CCC2CCC(C1)N2CCCOc1ccc(F)cc1
InChIInChI=1S/C18H27FN2O/c1-2-20-12-10-16-6-7-17(14-20)21(16)11-3-13-22-18-8-4-15(19)5-9-18/h4-5,8-9,16-17H,2-3,6-7,10-14H2,1H3
InChIKeyWKXLYWANEHVQMQ-UHFFFAOYSA-N
XLogP3.15
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane with MolForge

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Related Compounds

1-[3-(4-fluorophenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681363
1-ethyl-4-[2-(4-fluorophenoxy)ethyl]piperazine
CID 1301156
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methanamine
CID 22390813
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanol
CID 10737302
(1S,5R)-9-[3-(4-fluorophenoxy)propyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 162632275
1-[1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63263845
1-[3-(4-fluorophenoxy)propyl]-4-[(4-fluorophenyl)methyl]piperidine
CID 10831375
4-[2-(4-fluorophenoxy)ethyl]-1-pentylpiperidine
CID 54415158
3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79090456
2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]ethanol
CID 139776336
N-cyclopropyl-N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]propanamide
CID 12050260
9-[3-(4-fluorophenoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
CID 18918124

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane (CID 71923294) is 3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane is CCN1CCC2CCC(C1)N2CCCOc1ccc(F)cc1.
What is the InChIKey of 3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is WKXLYWANEHVQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O/c1-2-20-12-10-16-6-7-17(14-20)21(16)11-3-13-22-18-8-4-15(19)5-9-18/h4-5,8-9,16-17H,2-3,6-7,10-14H2,1H3.
What are the key properties of 3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane?
3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 306.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 71923294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).