1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C22H35IN4O2 — CID 109392083

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 109392083) has the molecular formula C22H35IN4O2 and a molecular weight of 514.45 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109392083
• Molecular Formula: C22H35IN4O2
• Molecular Weight: 514.45 g/mol
• Exact Mass: 514.18
• IUPAC Name: 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCC1=CCOCC1)NCC(c1ccc(OC)cc1)N1CCCC1.I
• InChI: InChI=1S/C22H34N4O2.HI/c1-23-22(24-12-9-18-10-15-28-16-11-18)25-17-21(26-13-3-4-14-26)19-5-7-20(27-2)8-6-19;/h5-8,10,21H,3-4,9,11-17H2,1-2H3,(H2,23,24,25);1H
• InChIKey: ZNVFLLFAQRLQLH-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 109392083) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCC1=CCOCC1)NCC(c1ccc(OC)cc1)N1CCCC1.I.

What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is ZNVFLLFAQRLQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2.HI/c1-23-22(24-12-9-18-10-15-28-16-11-18)25-17-21(26-13-3-4-14-26)19-5-7-20(27-2)8-6-19;/h5-8,10,21H,3-4,9,11-17H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 514.45 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109392083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).