1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C20H27ClIN5O — CID 109463429

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 109463429) has the molecular formula C20H27ClIN5O and a molecular weight of 515.83 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 109463429
• Molecular Formula: C20H27ClIN5O
• Molecular Weight: 515.83 g/mol
• Exact Mass: 515.09
• IUPAC Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC)nc1)NC1CCN(c2cccc(Cl)c2)C1.I
• InChI: InChI=1S/C20H26ClN5O.HI/c1-3-22-20(24-13-15-7-8-19(27-2)23-12-15)25-17-9-10-26(14-17)18-6-4-5-16(21)11-18;/h4-8,11-12,17H,3,9-10,13-14H2,1-2H3,(H2,22,24,25);1H
• InChIKey: HRDYFKZTYXHQTA-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.83
LogP ≤ 5	3.70
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-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 109463429) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)nc1)NC1CCN(c2cccc(Cl)c2)C1.I.

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

The InChIKey is HRDYFKZTYXHQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O.HI/c1-3-22-20(24-13-15-7-8-19(27-2)23-12-15)25-17-9-10-26(14-17)18-6-4-5-16(21)11-18;/h4-8,11-12,17H,3,9-10,13-14H2,1-2H3,(H2,22,24,25);1H.

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

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 515.83 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109463429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).