N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine

C23H35FN2O — CID 42212133

About N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine

N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine (PubChem CID 42212133) has the molecular formula C23H35FN2O and a molecular weight of 374.54 g/mol. Its IUPAC name is N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

• Compound Name: N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine
• PubChem CID: 42212133
• Molecular Formula: C23H35FN2O
• Molecular Weight: 374.54 g/mol
• Exact Mass: 374.27
• IUPAC Name: N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine
• SMILES: COCCN(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CC=CCC1
• InChI: InChI=1S/C23H35FN2O/c1-27-16-15-26(17-20-7-3-2-4-8-20)18-21-11-13-25(14-12-21)19-22-9-5-6-10-23(22)24/h2-3,5-6,9-10,20-21H,4,7-8,11-19H2,1H3/t20-/m1/s1
• InChIKey: HFYZEUNVUMSYLZ-HXUWFJFHSA-N
• XLogP: 4.34
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.54
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine?

The IUPAC name of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine (CID 42212133) is N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine.

What is the SMILES notation for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine?

The canonical SMILES for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine is COCCN(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CC=CCC1.

What is the InChIKey of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine?

The InChIKey is HFYZEUNVUMSYLZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H35FN2O/c1-27-16-15-26(17-20-7-3-2-4-8-20)18-21-11-13-25(14-12-21)19-22-9-5-6-10-23(22)24/h2-3,5-6,9-10,20-21H,4,7-8,11-19H2,1H3/t20-/m1/s1.

What are the key properties of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine?

N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 374.54 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 42212133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).