1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C22H33IN6O2 — CID 111925574

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111925574) has the molecular formula C22H33IN6O2 and a molecular weight of 540.45 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111925574
• Molecular Formula: C22H33IN6O2
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.17
• IUPAC Name: 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccnc1N(C)C)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
• InChI: InChI=1S/C22H32N6O2.HI/c1-23-22(25-14-16-7-6-9-24-21(16)27(2)3)26-17-8-10-28(15-17)18-11-19(29-4)13-20(12-18)30-5;/h6-7,9,11-13,17H,8,10,14-15H2,1-5H3,(H2,23,25,26);1H
• InChIKey: PYDVAUGHGFDTNZ-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 74.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111925574) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccnc1N(C)C)NC1CCN(c2cc(OC)cc(OC)c2)C1.I.

What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is PYDVAUGHGFDTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2.HI/c1-23-22(25-14-16-7-6-9-24-21(16)27(2)3)26-17-8-10-28(15-17)18-11-19(29-4)13-20(12-18)30-5;/h6-7,9,11-13,17H,8,10,14-15H2,1-5H3,(H2,23,25,26);1H.

What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111925574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).