1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide

C23H35IN6 — CID 110947999

About 1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide

1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110947999) has the molecular formula C23H35IN6 and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
• PubChem CID: 110947999
• Molecular Formula: C23H35IN6
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.20
• IUPAC Name: 1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)NC(C)c1ccccc1.I
• InChI: InChI=1S/C23H34N6.HI/c1-4-24-23(27-19(3)21-9-7-6-8-10-21)26-18-20-11-12-22(25-17-20)29-15-13-28(5-2)14-16-29;/h6-12,17,19H,4-5,13-16,18H2,1-3H3,(H2,24,26,27);1H
• InChIKey: ISDKVALZNWIVKS-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
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 1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide (CID 110947999) is 1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)NC(C)c1ccccc1.I.

What is the InChIKey of 1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide?

The InChIKey is ISDKVALZNWIVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6.HI/c1-4-24-23(27-19(3)21-9-7-6-8-10-21)26-18-20-11-12-22(25-17-20)29-15-13-28(5-2)14-16-29;/h6-12,17,19H,4-5,13-16,18H2,1-3H3,(H2,24,26,27);1H.

What are the key properties of 1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide?

1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 522.48 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110947999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).