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

C24H35FN2O3 — CID 146623652

IUPAC4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCOC(C)(C)CNC(=O)C12CCC(c3ccc(OC/C(=C/F)CN)cc3)(CC1)CC2
InChIInChI=1S/C24H35FN2O3/c1-22(2,29-3)17-27-21(28)24-11-8-23(9-12-24,10-13-24)19-4-6-20(7-5-19)30-16-18(14-25)15-26/h4-7,14H,8-13,15-17,26H2,1-3H3,(H,27,28)/b18-14+
InChIKeyCFHDBEYPNOHIRO-NBVRZTHBSA-N
MW418.55 g/mol
LogP4.01
Rot. Bonds9

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

4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 146623652) has the molecular formula C24H35FN2O3 and a molecular weight of 418.55 g/mol. Its IUPAC name is 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID146623652
Molecular FormulaC24H35FN2O3
Molecular Weight418.55 g/mol
Exact Mass418.26
IUPAC Name4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCOC(C)(C)CNC(=O)C12CCC(c3ccc(OC/C(=C/F)CN)cc3)(CC1)CC2
InChIInChI=1S/C24H35FN2O3/c1-22(2,29-3)17-27-21(28)24-11-8-23(9-12-24,10-13-24)19-4-6-20(7-5-19)30-16-18(14-25)15-26/h4-7,14H,8-13,15-17,26H2,1-3H3,(H,27,28)/b18-14+
InChIKeyCFHDBEYPNOHIRO-NBVRZTHBSA-N
XLogP4.01
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623791
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-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 161288716
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-[(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-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623606
[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxyazetidin-1-yl)methanone
CID 146623561
tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(2-oxopropylcarbamoyl)-1-bicyclo[2.2.2]octanyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 161226267

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide (CID 146623652) is 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide is COC(C)(C)CNC(=O)C12CCC(c3ccc(OC/C(=C/F)CN)cc3)(CC1)CC2.
What is the InChIKey of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is CFHDBEYPNOHIRO-NBVRZTHBSA-N. The full InChI is InChI=1S/C24H35FN2O3/c1-22(2,29-3)17-27-21(28)24-11-8-23(9-12-24,10-13-24)19-4-6-20(7-5-19)30-16-18(14-25)15-26/h4-7,14H,8-13,15-17,26H2,1-3H3,(H,27,28)/b18-14+.
What are the key properties of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide?
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 418.55 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 146623652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).