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

C20H27BrIN5O — CID 111922478

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

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111922478) has the molecular formula C20H27BrIN5O and a molecular weight of 560.28 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111922478
• Molecular Formula: C20H27BrIN5O
• Molecular Weight: 560.28 g/mol
• Exact Mass: 559.04
• IUPAC Name: 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1OC)NC1CCN(c2ccccc2Br)C1.I
• InChI: InChI=1S/C20H26BrN5O.HI/c1-3-22-20(24-13-15-7-6-11-23-19(15)27-2)25-16-10-12-26(14-16)18-9-5-4-8-17(18)21;/h4-9,11,16H,3,10,12-14H2,1-2H3,(H2,22,24,25);1H
• InChIKey: SZYMPTMZQATBEG-UHFFFAOYSA-N
• XLogP: 3.80
• 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	560.28
LogP ≤ 5	3.80
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-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111922478) is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OC)NC1CCN(c2ccccc2Br)C1.I.

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

The InChIKey is SZYMPTMZQATBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O.HI/c1-3-22-20(24-13-15-7-6-11-23-19(15)27-2)25-16-10-12-26(14-16)18-9-5-4-8-17(18)21;/h4-9,11,16H,3,10,12-14H2,1-2H3,(H2,22,24,25);1H.

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

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 560.28 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111922478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).