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

C23H38IN5 — CID 111325959

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

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111325959) has the molecular formula C23H38IN5 and a molecular weight of 511.50 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• PubChem CID: 111325959
• Molecular Formula: C23H38IN5
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.22
• IUPAC Name: 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCC1CCN(C2CC2)C1.I
• InChI: InChI=1S/C23H37N5.HI/c1-2-24-23(25-16-19-12-15-28(18-19)21-10-11-21)26-17-22(27-13-6-7-14-27)20-8-4-3-5-9-20;/h3-5,8-9,19,21-22H,2,6-7,10-18H2,1H3,(H2,24,25,26);1H
• InChIKey: MMSHQSIAIKLXTI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	3.48
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 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111325959) is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCC1CCN(C2CC2)C1.I.

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

The InChIKey is MMSHQSIAIKLXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5.HI/c1-2-24-23(25-16-19-12-15-28(18-19)21-10-11-21)26-17-22(27-13-6-7-14-27)20-8-4-3-5-9-20;/h3-5,8-9,19,21-22H,2,6-7,10-18H2,1H3,(H2,24,25,26);1H.

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

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 511.50 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111325959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).