1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C24H41IN4O3 — CID 111408832

About 1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111408832) has the molecular formula C24H41IN4O3 and a molecular weight of 560.52 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111408832
• Molecular Formula: C24H41IN4O3
• Molecular Weight: 560.52 g/mol
• Exact Mass: 560.22
• IUPAC Name: 1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCC(CO)CC2)cc1)NCCCOCC1CCCO1.I
• InChI: InChI=1S/C24H40N4O3.HI/c1-2-25-24(26-12-4-15-30-19-23-5-3-16-31-23)27-17-20-6-8-22(9-7-20)28-13-10-21(18-29)11-14-28;/h6-9,21,23,29H,2-5,10-19H2,1H3,(H2,25,26,27);1H
• InChIKey: ZFLRYZIEUXGVMW-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 78.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111408832) is 1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCC(CO)CC2)cc1)NCCCOCC1CCCO1.I.

What is the InChIKey of 1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is ZFLRYZIEUXGVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O3.HI/c1-2-25-24(26-12-4-15-30-19-23-5-3-16-31-23)27-17-20-6-8-22(9-7-20)28-13-10-21(18-29)11-14-28;/h6-9,21,23,29H,2-5,10-19H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 560.52 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111408832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).