5-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methylbicyclo[3.2.2]nonane-1-carboxamide

C21H29FN2O2 — CID 146623373

IUPAC5-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methylbicyclo[3.2.2]nonane-1-carboxamide
SMILESCNC(=O)C12CCCC(c3ccc(OC/C(=C/F)CN)cc3)(CC1)CC2
InChIInChI=1S/C21H29FN2O2/c1-24-19(25)21-8-2-7-20(9-11-21,10-12-21)17-3-5-18(6-4-17)26-15-16(13-22)14-23/h3-6,13H,2,7-12,14-15,23H2,1H3,(H,24,25)/b16-13+
InChIKeyUFTASLNPTCHVLS-DTQAZKPQSA-N
MW360.47 g/mol
LogP3.61
Rot. Bonds6

About 5-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methylbicyclo[3.2.2]nonane-1-carboxamide

5-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methylbicyclo[3.2.2]nonane-1-carboxamide (PubChem CID 146623373) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is 5-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methylbicyclo[3.2.2]nonane-1-carboxamide.

Molecular Properties

Compound Name5-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methylbicyclo[3.2.2]nonane-1-carboxamide
PubChem CID146623373
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name5-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methylbicyclo[3.2.2]nonane-1-carboxamide
SMILESCNC(=O)C12CCCC(c3ccc(OC/C(=C/F)CN)cc3)(CC1)CC2
InChIInChI=1S/C21H29FN2O2/c1-24-19(25)21-8-2-7-20(9-11-21,10-12-21)17-3-5-18(6-4-17)26-15-16(13-22)14-23/h3-6,13H,2,7-12,14-15,23H2,1H3,(H,24,25)/b16-13+
InChIKeyUFTASLNPTCHVLS-DTQAZKPQSA-N
XLogP3.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methylbicyclo[3.2.2]nonane-1-carboxamide?
The IUPAC name of 5-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methylbicyclo[3.2.2]nonane-1-carboxamide (CID 146623373) is 5-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methylbicyclo[3.2.2]nonane-1-carboxamide.
What is the SMILES notation for 5-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methylbicyclo[3.2.2]nonane-1-carboxamide?
The canonical SMILES for 5-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methylbicyclo[3.2.2]nonane-1-carboxamide is CNC(=O)C12CCCC(c3ccc(OC/C(=C/F)CN)cc3)(CC1)CC2.
What is the InChIKey of 5-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methylbicyclo[3.2.2]nonane-1-carboxamide?
The InChIKey is UFTASLNPTCHVLS-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H29FN2O2/c1-24-19(25)21-8-2-7-20(9-11-21,10-12-21)17-3-5-18(6-4-17)26-15-16(13-22)14-23/h3-6,13H,2,7-12,14-15,23H2,1H3,(H,24,25)/b16-13+.
What are the key properties of 5-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methylbicyclo[3.2.2]nonane-1-carboxamide?
5-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methylbicyclo[3.2.2]nonane-1-carboxamide has a molecular weight of 360.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methylbicyclo[3.2.2]nonane-1-carboxamide is sourced from PubChem (CID 146623373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).