4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide

About 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide

4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 146623817) has the molecular formula C24H35FN2O4 and a molecular weight of 434.55 g/mol. Its IUPAC name is 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name	4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID	146623817
Molecular Formula	C24H35FN2O4
Molecular Weight	434.55 g/mol
Exact Mass	434.26
IUPAC Name	4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide
SMILES	COCCOCCNC(=O)C12CCC(c3ccc(OCC(=CF)CN)cc3)(CC1)CC2
InChI	InChI=1S/C24H35FN2O4/c1-29-14-15-30-13-12-27-22(28)24-9-6-23(7-10-24,8-11-24)20-2-4-21(5-3-20)31-18-19(16-25)17-26/h2-5,16H,6-15,17-18,26H2,1H3,(H,27,28)
InChIKey	PYSVXJXCTMHXJK-UHFFFAOYSA-N
XLogP	3.25
TPSA	82.81 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.55
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide?

The IUPAC name of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide (CID 146623817) is 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide.

What is the SMILES notation for 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide?

The canonical SMILES for 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide is COCCOCCNC(=O)C12CCC(c3ccc(OCC(=CF)CN)cc3)(CC1)CC2.

What is the InChIKey of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide?

The InChIKey is PYSVXJXCTMHXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN2O4/c1-29-14-15-30-13-12-27-22(28)24-9-6-23(7-10-24,8-11-24)20-2-4-21(5-3-20)31-18-19(16-25)17-26/h2-5,16H,6-15,17-18,26H2,1H3,(H,27,28).

What are the key properties of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide?

4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 434.55 g/mol, XLogP of 3.25, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 146623817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).