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

C24H33FN2O3 — CID 146623555

IUPAC4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(1-hydroxycyclobutyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESNCC(=CF)COc1ccc(C23CCC(C(=O)NCC4(O)CCC4)(CC2)CC3)cc1
InChIInChI=1S/C24H33FN2O3/c25-14-18(15-26)16-30-20-4-2-19(3-5-20)22-8-11-23(12-9-22,13-10-22)21(28)27-17-24(29)6-1-7-24/h2-5,14,29H,1,6-13,15-17,26H2,(H,27,28)
InChIKeyLUBHEEXKYQRROJ-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.50
Rot. Bonds8

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

4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(1-hydroxycyclobutyl)methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 146623555) has the molecular formula C24H33FN2O3 and a molecular weight of 416.54 g/mol. Its IUPAC name is 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(1-hydroxycyclobutyl)methyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(1-hydroxycyclobutyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID146623555
Molecular FormulaC24H33FN2O3
Molecular Weight416.54 g/mol
Exact Mass416.25
IUPAC Name4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(1-hydroxycyclobutyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESNCC(=CF)COc1ccc(C23CCC(C(=O)NCC4(O)CCC4)(CC2)CC3)cc1
InChIInChI=1S/C24H33FN2O3/c25-14-18(15-26)16-30-20-4-2-19(3-5-20)22-8-11-23(12-9-22,13-10-22)21(28)27-17-24(29)6-1-7-24/h2-5,14,29H,1,6-13,15-17,26H2,(H,27,28)
InChIKeyLUBHEEXKYQRROJ-UHFFFAOYSA-N
XLogP3.50
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(1-hydroxycyclobutyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(1-hydroxycyclobutyl)methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 146623555) is 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(1-hydroxycyclobutyl)methyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(1-hydroxycyclobutyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(1-hydroxycyclobutyl)methyl]bicyclo[2.2.2]octane-1-carboxamide is NCC(=CF)COc1ccc(C23CCC(C(=O)NCC4(O)CCC4)(CC2)CC3)cc1.
What is the InChIKey of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(1-hydroxycyclobutyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is LUBHEEXKYQRROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O3/c25-14-18(15-26)16-30-20-4-2-19(3-5-20)22-8-11-23(12-9-22,13-10-22)21(28)27-17-24(29)6-1-7-24/h2-5,14,29H,1,6-13,15-17,26H2,(H,27,28).
What are the key properties of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(1-hydroxycyclobutyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(1-hydroxycyclobutyl)methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 3.50, 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-[(1-hydroxycyclobutyl)methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 146623555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).