1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

C22H40IN5O2 — CID 111651325

About 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111651325) has the molecular formula C22H40IN5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111651325
• Molecular Formula: C22H40IN5O2
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.22
• IUPAC Name: 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCN(C)CCCOC)NCC(c1ccccc1OC)N1CCCC1.I
• InChI: InChI=1S/C22H39N5O2.HI/c1-23-22(24-12-16-26(2)13-9-17-28-3)25-18-20(27-14-7-8-15-27)19-10-5-6-11-21(19)29-4;/h5-6,10-11,20H,7-9,12-18H2,1-4H3,(H2,23,24,25);1H
• InChIKey: ZXMGCQWQTBYDCY-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	2.58
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-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111651325) is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN(C)CCCOC)NCC(c1ccccc1OC)N1CCCC1.I.

What is the InChIKey of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is ZXMGCQWQTBYDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2.HI/c1-23-22(24-12-16-26(2)13-9-17-28-3)25-18-20(27-14-7-8-15-27)19-10-5-6-11-21(19)29-4;/h5-6,10-11,20H,7-9,12-18H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?

1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 2.58, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111651325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).