2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C23H38IN5O — CID 111326575

About 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111326575) has the molecular formula C23H38IN5O and a molecular weight of 527.50 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• PubChem CID: 111326575
• Molecular Formula: C23H38IN5O
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCC(=O)N1CCCC(C)C1)NCC(c1ccccc1)N1CCCC1.I
• InChI: InChI=1S/C23H37N5O.HI/c1-19-9-8-16-28(18-19)22(29)12-13-25-23(24-2)26-17-21(27-14-6-7-15-27)20-10-4-3-5-11-20;/h3-5,10-11,19,21H,6-9,12-18H2,1-2H3,(H2,24,25,26);1H
• InChIKey: YPPVIKKBWZOJKA-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111326575) is 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is C/N=C(/NCCC(=O)N1CCCC(C)C1)NCC(c1ccccc1)N1CCCC1.I.

What is the InChIKey of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The InChIKey is YPPVIKKBWZOJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O.HI/c1-19-9-8-16-28(18-19)22(29)12-13-25-23(24-2)26-17-21(27-14-6-7-15-27)20-10-4-3-5-11-20;/h3-5,10-11,19,21H,6-9,12-18H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 527.50 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111326575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).