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

C24H42N4O2 — CID 111764193

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

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine (PubChem CID 111764193) has the molecular formula C24H42N4O2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
• PubChem CID: 111764193
• Molecular Formula: C24H42N4O2
• Molecular Weight: 418.63 g/mol
• Exact Mass: 418.33
• IUPAC Name: 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
• SMILES: CCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NCCN(C(C)C)C(C)C
• InChI: InChI=1S/C24H42N4O2/c1-6-25-24(26-12-13-28(19(2)3)20(4)5)27-17-21-8-7-9-22(16-21)18-30-23-10-14-29-15-11-23/h7-9,16,19-20,23H,6,10-15,17-18H2,1-5H3,(H2,25,26,27)
• InChIKey: QKFYDQMNFWZYRR-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.63
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
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-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?

The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine (CID 111764193) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine.

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

The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(COC2CCOCC2)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-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?

The InChIKey is QKFYDQMNFWZYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O2/c1-6-25-24(26-12-13-28(19(2)3)20(4)5)27-17-21-8-7-9-22(16-21)18-30-23-10-14-29-15-11-23/h7-9,16,19-20,23H,6,10-15,17-18H2,1-5H3,(H2,25,26,27).

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

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine has a molecular weight of 418.63 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 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-(oxan-4-yloxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111764193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).