1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C22H40IN5 — CID 111719671

About 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111719671) has the molecular formula C22H40IN5 and a molecular weight of 501.50 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111719671
• Molecular Formula: C22H40IN5
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.23
• IUPAC Name: 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(CC)C1)NCCC(C)N(C)Cc1ccccc1.I
• InChI: InChI=1S/C22H39N5.HI/c1-5-23-22(25-16-21-13-15-27(6-2)18-21)24-14-12-19(3)26(4)17-20-10-8-7-9-11-20;/h7-11,19,21H,5-6,12-18H2,1-4H3,(H2,23,24,25);1H
• InChIKey: BVLIGANLVPFJEX-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	3.41
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-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111719671) is 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(CC)C1)NCCC(C)N(C)Cc1ccccc1.I.

What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is BVLIGANLVPFJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5.HI/c1-5-23-22(25-16-21-13-15-27(6-2)18-21)24-14-12-19(3)26(4)17-20-10-8-7-9-11-20;/h7-11,19,21H,5-6,12-18H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 501.50 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111719671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).