1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C23H41IN8O — CID 111347609

About 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111347609) has the molecular formula C23H41IN8O and a molecular weight of 572.54 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111347609
• Molecular Formula: C23H41IN8O
• Molecular Weight: 572.54 g/mol
• Exact Mass: 572.24
• IUPAC Name: 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCCCC1=O)NCCCN1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C23H40N8O.HI/c1-2-24-22(26-13-8-16-30-15-5-3-4-9-21(30)32)25-12-7-14-29-17-19-31(20-18-29)23-27-10-6-11-28-23;/h6,10-11H,2-5,7-9,12-20H2,1H3,(H2,24,25,26);1H
• InChIKey: KHGFJGAFRGVBMR-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 88.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111347609) is 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCCCC1=O)NCCCN1CCN(c2ncccn2)CC1.I.

What is the InChIKey of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is KHGFJGAFRGVBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N8O.HI/c1-2-24-22(26-13-8-16-30-15-5-3-4-9-21(30)32)25-12-7-14-29-17-19-31(20-18-29)23-27-10-6-11-28-23;/h6,10-11H,2-5,7-9,12-20H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 572.54 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111347609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).