1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide

C22H34IN5O — CID 111819099

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111819099) has the molecular formula C22H34IN5O and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111819099
• Molecular Formula: C22H34IN5O
• Molecular Weight: 511.45 g/mol
• Exact Mass: 511.18
• IUPAC Name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN1CCCC1CN/C(N)=N/Cc1ccccc1CN(C)Cc1ccco1.I
• InChI: InChI=1S/C22H33N5O.HI/c1-3-27-12-6-10-20(27)15-25-22(23)24-14-18-8-4-5-9-19(18)16-26(2)17-21-11-7-13-28-21;/h4-5,7-9,11,13,20H,3,6,10,12,14-17H2,1-2H3,(H3,23,24,25);1H
• InChIKey: VXVJKHPIEQBFSI-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 70.03 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	511.45
LogP ≤ 5	3.42
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide (CID 111819099) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide is CCN1CCCC1CN/C(N)=N/Cc1ccccc1CN(C)Cc1ccco1.I.

What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is VXVJKHPIEQBFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.HI/c1-3-27-12-6-10-20(27)15-25-22(23)24-14-18-8-4-5-9-19(18)16-26(2)17-21-11-7-13-28-21;/h4-5,7-9,11,13,20H,3,6,10,12,14-17H2,1-2H3,(H3,23,24,25);1H.

What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111819099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).