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

C21H29FN2O3 — CID 146623791

IUPAC4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESNCC(=CF)COc1ccc(C23CCC(C(=O)NCCO)(CC2)CC3)cc1
InChIInChI=1S/C21H29FN2O3/c22-13-16(14-23)15-27-18-3-1-17(2-4-18)20-5-8-21(9-6-20,10-7-20)19(26)24-11-12-25/h1-4,13,25H,5-12,14-15,23H2,(H,24,26)
InChIKeyOHORCLYYWBQXQQ-UHFFFAOYSA-N
MW376.47 g/mol
LogP2.58
Rot. Bonds8

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

4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 146623791) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID146623791
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Name4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESNCC(=CF)COc1ccc(C23CCC(C(=O)NCCO)(CC2)CC3)cc1
InChIInChI=1S/C21H29FN2O3/c22-13-16(14-23)15-27-18-3-1-17(2-4-18)20-5-8-21(9-6-20,10-7-20)19(26)24-11-12-25/h1-4,13,25H,5-12,14-15,23H2,(H,24,26)
InChIKeyOHORCLYYWBQXQQ-UHFFFAOYSA-N
XLogP2.58
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide with MolForge

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Related Compounds

4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623650
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623817
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(1-hydroxycyclobutyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623555
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(1-methoxycyclobutyl)ethyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623642
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-methoxyphenyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623665
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623587
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623590
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623652
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623606
2-[[4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid
CID 146623527
4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 161288716
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623639

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide (CID 146623791) is 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide is NCC(=CF)COc1ccc(C23CCC(C(=O)NCCO)(CC2)CC3)cc1.
What is the InChIKey of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is OHORCLYYWBQXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3/c22-13-16(14-23)15-27-18-3-1-17(2-4-18)20-5-8-21(9-6-20,10-7-20)19(26)24-11-12-25/h1-4,13,25H,5-12,14-15,23H2,(H,24,26).
What are the key properties of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide?
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 376.47 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 146623791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).