1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide

C23H40IN5O2 — CID 111189677

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide (PubChem CID 111189677) has the molecular formula C23H40IN5O2 and a molecular weight of 545.51 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
• PubChem CID: 111189677
• Molecular Formula: C23H40IN5O2
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.22
• IUPAC Name: 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCN(c2ccc(OC)cc2)CC1)NC1CCC(O)CC1.I
• InChI: InChI=1S/C23H39N5O2.HI/c1-3-24-23(26-19-5-9-21(29)10-6-19)25-13-4-14-27-15-17-28(18-16-27)20-7-11-22(30-2)12-8-20;/h7-8,11-12,19,21,29H,3-6,9-10,13-18H2,1-2H3,(H2,24,25,26);1H
• InChIKey: BWSGFTVLEOOJEE-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 72.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', '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-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide (CID 111189677) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCN(c2ccc(OC)cc2)CC1)NC1CCC(O)CC1.I.

What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide?

The InChIKey is BWSGFTVLEOOJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2.HI/c1-3-24-23(26-19-5-9-21(29)10-6-19)25-13-4-14-27-15-17-28(18-16-27)20-7-11-22(30-2)12-8-20;/h7-8,11-12,19,21,29H,3-6,9-10,13-18H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide?

1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide has a molecular weight of 545.51 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111189677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).