1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide

C24H41IN4O — CID 111993968

About 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide

1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111993968) has the molecular formula C24H41IN4O and a molecular weight of 528.52 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
• PubChem CID: 111993968
• Molecular Formula: C24H41IN4O
• Molecular Weight: 528.52 g/mol
• Exact Mass: 528.23
• IUPAC Name: 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)Cc1ccccc1)NC1CCN(CC2CCCCC2)CC1.I
• InChI: InChI=1S/C24H40N4O.HI/c1-2-25-24(26-18-23(29)17-20-9-5-3-6-10-20)27-22-13-15-28(16-14-22)19-21-11-7-4-8-12-21;/h3,5-6,9-10,21-23,29H,2,4,7-8,11-19H2,1H3,(H2,25,26,27);1H
• InChIKey: NLTNQNSLURLHNZ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide (CID 111993968) is 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)Cc1ccccc1)NC1CCN(CC2CCCCC2)CC1.I.

What is the InChIKey of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?

The InChIKey is NLTNQNSLURLHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O.HI/c1-2-25-24(26-18-23(29)17-20-9-5-3-6-10-20)27-22-13-15-28(16-14-22)19-21-11-7-4-8-12-21;/h3,5-6,9-10,21-23,29H,2,4,7-8,11-19H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?

1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 528.52 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111993968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).