1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C22H38IN5O — CID 111292228

About 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111292228) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111292228
• Molecular Formula: C22H38IN5O
• Molecular Weight: 515.48 g/mol
• Exact Mass: 515.21
• IUPAC Name: 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCC(c1ccc(OC)cc1)N1CCCC1)NCC(C)N(C)C1CC1.I
• InChI: InChI=1S/C22H37N5O.HI/c1-17(26(3)19-9-10-19)15-24-22(23-2)25-16-21(27-13-5-6-14-27)18-7-11-20(28-4)12-8-18;/h7-8,11-12,17,19,21H,5-6,9-10,13-16H2,1-4H3,(H2,23,24,25);1H
• InChIKey: KXNMDVKLIOKNQK-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	3.10
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111292228) is 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCC(c1ccc(OC)cc1)N1CCCC1)NCC(C)N(C)C1CC1.I.

What is the InChIKey of 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is KXNMDVKLIOKNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-17(26(3)19-9-10-19)15-24-22(23-2)25-16-21(27-13-5-6-14-27)18-7-11-20(28-4)12-8-18;/h7-8,11-12,17,19,21H,5-6,9-10,13-16H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111292228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).