3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C27H40IN5O — CID 109386916

About 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 109386916) has the molecular formula C27H40IN5O and a molecular weight of 577.56 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 109386916
• Molecular Formula: C27H40IN5O
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.23
• IUPAC Name: 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCN(c2ccccc2)CC1)N(C)CC1CCOC1.I
• InChI: InChI=1S/C27H39N5O.HI/c1-3-28-27(30(2)20-23-13-18-33-22-23)29-19-24-9-7-8-10-25(24)21-31-14-16-32(17-15-31)26-11-5-4-6-12-26;/h4-12,23H,3,13-22H2,1-2H3,(H,28,29);1H
• InChIKey: ABCKIAOIMBEFRJ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 43.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 109386916) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCN(c2ccccc2)CC1)N(C)CC1CCOC1.I.

What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is ABCKIAOIMBEFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O.HI/c1-3-28-27(30(2)20-23-13-18-33-22-23)29-19-24-9-7-8-10-25(24)21-31-14-16-32(17-15-31)26-11-5-4-6-12-26;/h4-12,23H,3,13-22H2,1-2H3,(H,28,29);1H.

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

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 577.56 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109386916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).