1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine

C23H40FN5O — CID 111248411

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111248411) has the molecular formula C23H40FN5O and a molecular weight of 421.61 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
• PubChem CID: 111248411
• Molecular Formula: C23H40FN5O
• Molecular Weight: 421.61 g/mol
• Exact Mass: 421.32
• IUPAC Name: 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NCCN(C(C)C)C(C)C
• InChI: InChI=1S/C23H40FN5O/c1-6-25-23(26-11-14-29(17(2)3)18(4)5)27-16-19-7-8-22(21(24)15-19)28-12-9-20(30)10-13-28/h7-8,15,17-18,20,30H,6,9-14,16H2,1-5H3,(H2,25,26,27)
• InChIKey: DUOBZTLQVXPBHG-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 63.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.61
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine?

The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine (CID 111248411) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine.

What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine?

The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NCCN(C(C)C)C(C)C.

What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine?

The InChIKey is DUOBZTLQVXPBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40FN5O/c1-6-25-23(26-11-14-29(17(2)3)18(4)5)27-16-19-7-8-22(21(24)15-19)28-12-9-20(30)10-13-28/h7-8,15,17-18,20,30H,6,9-14,16H2,1-5H3,(H2,25,26,27).

What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine?

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 421.61 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111248411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).