1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide

C22H29IN4O3 — CID 111767562

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111767562) has the molecular formula C22H29IN4O3 and a molecular weight of 524.40 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111767562
• Molecular Formula: C22H29IN4O3
• Molecular Weight: 524.40 g/mol
• Exact Mass: 524.13
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(OCC2CC2)c1)NCCc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C22H28N4O3.HI/c1-2-23-22(25-10-7-16-5-6-19-20(11-16)29-15-28-19)26-13-18-8-9-24-21(12-18)27-14-17-3-4-17;/h5-6,8-9,11-12,17H,2-4,7,10,13-15H2,1H3,(H2,23,25,26);1H
• InChIKey: DFBWLKVGGKRHRZ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 77.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.40
LogP ≤ 5	3.51
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 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide (CID 111767562) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccnc(OCC2CC2)c1)NCCc1ccc2c(c1)OCO2.I.

What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?

The InChIKey is DFBWLKVGGKRHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.HI/c1-2-23-22(25-10-7-16-5-6-19-20(11-16)29-15-28-19)26-13-18-8-9-24-21(12-18)27-14-17-3-4-17;/h5-6,8-9,11-12,17H,2-4,7,10,13-15H2,1H3,(H2,23,25,26);1H.

What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 524.40 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111767562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).