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

C22H31FN2O3 — CID 146623650

IUPAC4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESNCC(=CF)COc1ccc(C23CCC(C(=O)NCCCO)(CC2)CC3)cc1
InChIInChI=1S/C22H31FN2O3/c23-14-17(15-24)16-28-19-4-2-18(3-5-19)21-6-9-22(10-7-21,11-8-21)20(27)25-12-1-13-26/h2-5,14,26H,1,6-13,15-16,24H2,(H,25,27)
InChIKeyUFFZNVJACMSEQE-UHFFFAOYSA-N
MW390.50 g/mol
LogP2.97
Rot. Bonds9

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

4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 146623650) has the molecular formula C22H31FN2O3 and a molecular weight of 390.50 g/mol. Its IUPAC name is 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID146623650
Molecular FormulaC22H31FN2O3
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC Name4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESNCC(=CF)COc1ccc(C23CCC(C(=O)NCCCO)(CC2)CC3)cc1
InChIInChI=1S/C22H31FN2O3/c23-14-17(15-24)16-28-19-4-2-18(3-5-19)21-6-9-22(10-7-21,11-8-21)20(27)25-12-1-13-26/h2-5,14,26H,1,6-13,15-16,24H2,(H,25,27)
InChIKeyUFFZNVJACMSEQE-UHFFFAOYSA-N
XLogP2.97
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide (CID 146623650) is 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide is NCC(=CF)COc1ccc(C23CCC(C(=O)NCCCO)(CC2)CC3)cc1.
What is the InChIKey of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is UFFZNVJACMSEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O3/c23-14-17(15-24)16-28-19-4-2-18(3-5-19)21-6-9-22(10-7-21,11-8-21)20(27)25-12-1-13-26/h2-5,14,26H,1,6-13,15-16,24H2,(H,25,27).
What are the key properties of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide?
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 390.50 g/mol, XLogP of 2.97, 9 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-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 146623650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).