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

C25H35FN2O3 — CID 146623374

IUPAC4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[3-(methoxymethyl)cyclobutyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCOCC1CC(NC(=O)C23CCC(c4ccc(OC/C(=C/F)CN)cc4)(CC2)CC3)C1
InChIInChI=1S/C25H35FN2O3/c1-30-16-18-12-21(13-18)28-23(29)25-9-6-24(7-10-25,8-11-25)20-2-4-22(5-3-20)31-17-19(14-26)15-27/h2-5,14,18,21H,6-13,15-17,27H2,1H3,(H,28,29)/b19-14+
InChIKeyVXZGQVOHBGTDOS-XMHGGMMESA-N
MW430.56 g/mol
LogP4.01
Rot. Bonds9

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

4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[3-(methoxymethyl)cyclobutyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 146623374) has the molecular formula C25H35FN2O3 and a molecular weight of 430.56 g/mol. Its IUPAC name is 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[3-(methoxymethyl)cyclobutyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[3-(methoxymethyl)cyclobutyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID146623374
Molecular FormulaC25H35FN2O3
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC Name4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[3-(methoxymethyl)cyclobutyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCOCC1CC(NC(=O)C23CCC(c4ccc(OC/C(=C/F)CN)cc4)(CC2)CC3)C1
InChIInChI=1S/C25H35FN2O3/c1-30-16-18-12-21(13-18)28-23(29)25-9-6-24(7-10-25,8-11-25)20-2-4-22(5-3-20)31-17-19(14-26)15-27/h2-5,14,18,21H,6-13,15-17,27H2,1H3,(H,28,29)/b19-14+
InChIKeyVXZGQVOHBGTDOS-XMHGGMMESA-N
XLogP4.01
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[3-(methoxymethyl)cyclobutyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[3-(methoxymethyl)cyclobutyl]bicyclo[2.2.2]octane-1-carboxamide (CID 146623374) is 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[3-(methoxymethyl)cyclobutyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[3-(methoxymethyl)cyclobutyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[3-(methoxymethyl)cyclobutyl]bicyclo[2.2.2]octane-1-carboxamide is COCC1CC(NC(=O)C23CCC(c4ccc(OC/C(=C/F)CN)cc4)(CC2)CC3)C1.
What is the InChIKey of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[3-(methoxymethyl)cyclobutyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is VXZGQVOHBGTDOS-XMHGGMMESA-N. The full InChI is InChI=1S/C25H35FN2O3/c1-30-16-18-12-21(13-18)28-23(29)25-9-6-24(7-10-25,8-11-25)20-2-4-22(5-3-20)31-17-19(14-26)15-27/h2-5,14,18,21H,6-13,15-17,27H2,1H3,(H,28,29)/b19-14+.
What are the key properties of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[3-(methoxymethyl)cyclobutyl]bicyclo[2.2.2]octane-1-carboxamide?
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[3-(methoxymethyl)cyclobutyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 430.56 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-[3-(methoxymethyl)cyclobutyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 146623374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).