1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C23H30IN7 — CID 111910442

About 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111910442) has the molecular formula C23H30IN7 and a molecular weight of 531.45 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• PubChem CID: 111910442
• Molecular Formula: C23H30IN7
• Molecular Weight: 531.45 g/mol
• Exact Mass: 531.16
• IUPAC Name: 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NC1CCN(c2ccccc2)C1.I
• InChI: InChI=1S/C23H29N7.HI/c1-3-24-23(28-20-11-13-29(17-20)21-7-5-4-6-8-21)27-16-19-9-10-22(26-15-19)30-14-12-25-18(30)2;/h4-10,12,14-15,20H,3,11,13,16-17H2,1-2H3,(H2,24,27,28);1H
• InChIKey: GPQCRWPQSWHWON-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.45
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111910442) is 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NC1CCN(c2ccccc2)C1.I.

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

The InChIKey is GPQCRWPQSWHWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7.HI/c1-3-24-23(28-20-11-13-29(17-20)21-7-5-4-6-8-21)27-16-19-9-10-22(26-15-19)30-14-12-25-18(30)2;/h4-10,12,14-15,20H,3,11,13,16-17H2,1-2H3,(H2,24,27,28);1H.

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

1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 531.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111910442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).