1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

C22H31IN4O3 — CID 109462343

About 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (PubChem CID 109462343) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109462343
• Molecular Formula: C22H31IN4O3
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.14
• IUPAC Name: 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccnc(OCC2CC2)c1)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C22H30N4O3.HI/c1-23-22(26-19-5-3-6-20(14-19)28-12-4-11-27-2)25-15-18-9-10-24-21(13-18)29-16-17-7-8-17;/h3,5-6,9-10,13-14,17H,4,7-8,11-12,15-16H2,1-2H3,(H2,23,25,26);1H
• InChIKey: JELRQVYVJVQGDV-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 77.00 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	526.42
LogP ≤ 5	4.09
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 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (CID 109462343) is 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccnc(OCC2CC2)c1)Nc1cccc(OCCCOC)c1.I.

What is the InChIKey of 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

The InChIKey is JELRQVYVJVQGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-23-22(26-19-5-3-6-20(14-19)28-12-4-11-27-2)25-15-18-9-10-24-21(13-18)29-16-17-7-8-17;/h3,5-6,9-10,13-14,17H,4,7-8,11-12,15-16H2,1-2H3,(H2,23,25,26);1H.

What are the key properties of 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109462343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).