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

C25H44IN5O — CID 111370970

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

1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111370970) has the molecular formula C25H44IN5O and a molecular weight of 557.57 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111370970
• Molecular Formula: C25H44IN5O
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.26
• IUPAC Name: 1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCC(CO)CC2)cc1)NCCCN1CCCCC1C.I
• InChI: InChI=1S/C25H43N5O.HI/c1-3-26-25(27-14-6-16-29-15-5-4-7-21(29)2)28-19-22-8-10-24(11-9-22)30-17-12-23(20-31)13-18-30;/h8-11,21,23,31H,3-7,12-20H2,1-2H3,(H2,26,27,28);1H
• InChIKey: HXXXPGRJGUBPBR-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 63.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111370970) is 1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCC(CO)CC2)cc1)NCCCN1CCCCC1C.I.

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

The InChIKey is HXXXPGRJGUBPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O.HI/c1-3-26-25(27-14-6-16-29-15-5-4-7-21(29)2)28-19-22-8-10-24(11-9-22)30-17-12-23(20-31)13-18-30;/h8-11,21,23,31H,3-7,12-20H2,1-2H3,(H2,26,27,28);1H.

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

1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 557.57 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 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-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111370970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).