3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C23H40IN5O — CID 109382419

About 3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109382419) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 109382419
• Molecular Formula: C23H40IN5O
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.23
• IUPAC Name: 3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCCCN1CCN(Cc2ccccc2)CC1)N(C)CC1CCOC1.I
• InChI: InChI=1S/C23H39N5O.HI/c1-24-23(26(2)18-22-10-17-29-20-22)25-11-6-7-12-27-13-15-28(16-14-27)19-21-8-4-3-5-9-21;/h3-5,8-9,22H,6-7,10-20H2,1-2H3,(H,24,25);1H
• InChIKey: VJDYBUNWEGDWMM-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 43.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109382419) is 3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCCCN1CCN(Cc2ccccc2)CC1)N(C)CC1CCOC1.I.

What is the InChIKey of 3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is VJDYBUNWEGDWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-24-23(26(2)18-22-10-17-29-20-22)25-11-6-7-12-27-13-15-28(16-14-27)19-21-8-4-3-5-9-21;/h3-5,8-9,22H,6-7,10-20H2,1-2H3,(H,24,25);1H.

What are the key properties of 3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109382419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).