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

C26H37FN2O3 — CID 146623642

IUPAC4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(1-methoxycyclobutyl)ethyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCOC1(CCNC(=O)C23CCC(c4ccc(OC/C(=C/F)CN)cc4)(CC2)CC3)CCC1
InChIInChI=1S/C26H37FN2O3/c1-31-26(7-2-8-26)15-16-29-23(30)25-12-9-24(10-13-25,11-14-25)21-3-5-22(6-4-21)32-19-20(17-27)18-28/h3-6,17H,2,7-16,18-19,28H2,1H3,(H,29,30)/b20-17+
InChIKeyDGMQNJBQSMUCQP-LVZFUZTISA-N
MW444.59 g/mol
LogP4.54
Rot. Bonds10

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

4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(1-methoxycyclobutyl)ethyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 146623642) has the molecular formula C26H37FN2O3 and a molecular weight of 444.59 g/mol. Its IUPAC name is 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(1-methoxycyclobutyl)ethyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(1-methoxycyclobutyl)ethyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID146623642
Molecular FormulaC26H37FN2O3
Molecular Weight444.59 g/mol
Exact Mass444.28
IUPAC Name4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(1-methoxycyclobutyl)ethyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCOC1(CCNC(=O)C23CCC(c4ccc(OC/C(=C/F)CN)cc4)(CC2)CC3)CCC1
InChIInChI=1S/C26H37FN2O3/c1-31-26(7-2-8-26)15-16-29-23(30)25-12-9-24(10-13-25,11-14-25)21-3-5-22(6-4-21)32-19-20(17-27)18-28/h3-6,17H,2,7-16,18-19,28H2,1H3,(H,29,30)/b20-17+
InChIKeyDGMQNJBQSMUCQP-LVZFUZTISA-N
XLogP4.54
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(1-methoxycyclobutyl)ethyl]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-(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-[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-[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-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623652
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-[(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-[(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
[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxyazetidin-1-yl)methanone
CID 146623561

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(1-methoxycyclobutyl)ethyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(1-methoxycyclobutyl)ethyl]bicyclo[2.2.2]octane-1-carboxamide (CID 146623642) is 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(1-methoxycyclobutyl)ethyl]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-(1-methoxycyclobutyl)ethyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(1-methoxycyclobutyl)ethyl]bicyclo[2.2.2]octane-1-carboxamide is COC1(CCNC(=O)C23CCC(c4ccc(OC/C(=C/F)CN)cc4)(CC2)CC3)CCC1.
What is the InChIKey of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(1-methoxycyclobutyl)ethyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is DGMQNJBQSMUCQP-LVZFUZTISA-N. The full InChI is InChI=1S/C26H37FN2O3/c1-31-26(7-2-8-26)15-16-29-23(30)25-12-9-24(10-13-25,11-14-25)21-3-5-22(6-4-21)32-19-20(17-27)18-28/h3-6,17H,2,7-16,18-19,28H2,1H3,(H,29,30)/b20-17+.
What are the key properties of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(1-methoxycyclobutyl)ethyl]bicyclo[2.2.2]octane-1-carboxamide?
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(1-methoxycyclobutyl)ethyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 444.59 g/mol, XLogP of 4.54, 10 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-(1-methoxycyclobutyl)ethyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 146623642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).