1-[4-(4-benzylpiperazin-1-yl)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C25H41IN6O — CID 111587062

About 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[4-(4-benzylpiperazin-1-yl)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111587062) has the molecular formula C25H41IN6O and a molecular weight of 568.55 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111587062
• Molecular Formula: C25H41IN6O
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.24
• IUPAC Name: 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C(C)C)no1)NCCCCN1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C25H40N6O.HI/c1-4-26-25(28-19-23-18-24(21(2)3)29-32-23)27-12-8-9-13-30-14-16-31(17-15-30)20-22-10-6-5-7-11-22;/h5-7,10-11,18,21H,4,8-9,12-17,19-20H2,1-3H3,(H2,26,27,28);1H
• InChIKey: ZXLWIZVAXRHAAW-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 68.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111587062) is 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C(C)C)no1)NCCCCN1CCN(Cc2ccccc2)CC1.I.

What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is ZXLWIZVAXRHAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O.HI/c1-4-26-25(28-19-23-18-24(21(2)3)29-32-23)27-12-8-9-13-30-14-16-31(17-15-30)20-22-10-6-5-7-11-22;/h5-7,10-11,18,21H,4,8-9,12-17,19-20H2,1-3H3,(H2,26,27,28);1H.

What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

1-[4-(4-benzylpiperazin-1-yl)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 568.55 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111587062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).