2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C22H34IN5O2 — CID 110925104

About 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 110925104) has the molecular formula C22H34IN5O2 and a molecular weight of 527.45 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 110925104
• Molecular Formula: C22H34IN5O2
• Molecular Weight: 527.45 g/mol
• Exact Mass: 527.18
• IUPAC Name: 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1ccnc(N(C)C)c1)NCc1ccc(OC)cc1.I
• InChI: InChI=1S/C22H33N5O2.HI/c1-5-29-14-6-12-24-22(25-16-18-7-9-20(28-4)10-8-18)26-17-19-11-13-23-21(15-19)27(2)3;/h7-11,13,15H,5-6,12,14,16-17H2,1-4H3,(H2,24,25,26);1H
• InChIKey: YUWWKWKTTFGIAZ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 110925104) is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccnc(N(C)C)c1)NCc1ccc(OC)cc1.I.

What is the InChIKey of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is YUWWKWKTTFGIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2.HI/c1-5-29-14-6-12-24-22(25-16-18-7-9-20(28-4)10-8-18)26-17-19-11-13-23-21(15-19)27(2)3;/h7-11,13,15H,5-6,12,14,16-17H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110925104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).