1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

C25H45IN4O2 — CID 111759788

About 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111759788) has the molecular formula C25H45IN4O2 and a molecular weight of 560.57 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111759788
• Molecular Formula: C25H45IN4O2
• Molecular Weight: 560.57 g/mol
• Exact Mass: 560.26
• IUPAC Name: 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NC(C)CCCN(CC)CC.I
• InChI: InChI=1S/C25H44N4O2.HI/c1-5-26-25(28-21(4)10-9-15-29(6-2)7-3)27-19-22-11-8-12-23(18-22)20-31-24-13-16-30-17-14-24;/h8,11-12,18,21,24H,5-7,9-10,13-17,19-20H2,1-4H3,(H2,26,27,28);1H
• InChIKey: BNYFOAZXHOABHX-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	4.57
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111759788) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NC(C)CCCN(CC)CC.I.

What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is BNYFOAZXHOABHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O2.HI/c1-5-26-25(28-21(4)10-9-15-29(6-2)7-3)27-19-22-11-8-12-23(18-22)20-31-24-13-16-30-17-14-24;/h8,11-12,18,21,24H,5-7,9-10,13-17,19-20H2,1-4H3,(H2,26,27,28);1H.

What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 560.57 g/mol, XLogP of 4.57, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111759788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).