(3R)-N-ethyl-3-hydroxy-N'-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C22H31IN4O3 — CID 111549959

About (3R)-N-ethyl-3-hydroxy-N'-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

(3R)-N-ethyl-3-hydroxy-N'-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111549959) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: (3R)-N-ethyl-3-hydroxy-N'-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111549959
• Molecular Formula: C22H31IN4O3
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.14
• IUPAC Name: (3R)-N-ethyl-3-hydroxy-N'-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCCOc1ccc(Oc2ncccc2C/N=C(\NCC)N2CC[C@@H](O)C2)cc1.I
• InChI: InChI=1S/C22H30N4O3.HI/c1-3-14-28-19-7-9-20(10-8-19)29-21-17(6-5-12-24-21)15-25-22(23-4-2)26-13-11-18(27)16-26;/h5-10,12,18,27H,3-4,11,13-16H2,1-2H3,(H,23,25);1H/t18-;/m1./s1
• InChIKey: OGBJWPDICLZRIR-GMUIIQOCSA-N
• XLogP: 3.81
• TPSA: 79.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	3.81
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 (3R)-N-ethyl-3-hydroxy-N'-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111549959) is (3R)-N-ethyl-3-hydroxy-N'-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCCOc1ccc(Oc2ncccc2C/N=C(\NCC)N2CC[C@@H](O)C2)cc1.I.

What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is OGBJWPDICLZRIR-GMUIIQOCSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-3-14-28-19-7-9-20(10-8-19)29-21-17(6-5-12-24-21)15-25-22(23-4-2)26-13-11-18(27)16-26;/h5-10,12,18,27H,3-4,11,13-16H2,1-2H3,(H,23,25);1H/t18-;/m1./s1.

What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

(3R)-N-ethyl-3-hydroxy-N'-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-ethyl-3-hydroxy-N'-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111549959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).