1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

C21H38IN5O2 — CID 109491362

About 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109491362) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 109491362
• Molecular Formula: C21H38IN5O2
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.21
• IUPAC Name: 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCC1CN(C)CCN1C.I
• InChI: InChI=1S/C21H37N5O2.HI/c1-6-22-21(23-13-18-15-25(4)10-11-26(18)5)24-14-20(27)17-8-7-9-19(12-17)28-16(2)3;/h7-9,12,16,18,20,27H,6,10-11,13-15H2,1-5H3,(H2,22,23,24);1H
• InChIKey: XTKSPRVFDSEIIJ-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 72.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (CID 109491362) is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCC1CN(C)CCN1C.I.

What is the InChIKey of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is XTKSPRVFDSEIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-6-22-21(23-13-18-15-25(4)10-11-26(18)5)24-14-20(27)17-8-7-9-19(12-17)28-16(2)3;/h7-9,12,16,18,20,27H,6,10-11,13-15H2,1-5H3,(H2,22,23,24);1H.

What are the key properties of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109491362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).