1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C16H34IN5 — CID 111057037

IUPAC1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCN1CCCCCC1.I
InChIInChI=1S/C16H33N5.HI/c1-2-21-12-7-8-15(21)14-19-16(17)18-9-13-20-10-5-3-4-6-11-20;/h15H,2-14H2,1H3,(H3,17,18,19);1H
InChIKeyLOGOHHZVSRDYCE-UHFFFAOYSA-N
MW423.39 g/mol
LogP1.87
Rot. Bonds6

About 1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111057037) has the molecular formula C16H34IN5 and a molecular weight of 423.39 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111057037
Molecular FormulaC16H34IN5
Molecular Weight423.39 g/mol
Exact Mass423.19
IUPAC Name1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCN1CCCCCC1.I
InChIInChI=1S/C16H33N5.HI/c1-2-21-12-7-8-15(21)14-19-16(17)18-9-13-20-10-5-3-4-6-11-20;/h15H,2-14H2,1H3,(H3,17,18,19);1H
InChIKeyLOGOHHZVSRDYCE-UHFFFAOYSA-N
XLogP1.87
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[(1-ethylpiperidin-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111803463
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085448
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111060114
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441
1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111085782
1-(2-tert-butylsulfinylethyl)-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111811457
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816489
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111057554
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111812474
1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111804851
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111059152
2-[(1-butylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide
CID 111086488

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111057037) is 1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN1CCCC1C/N=C(\N)NCCN1CCCCCC1.I.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is LOGOHHZVSRDYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5.HI/c1-2-21-12-7-8-15(21)14-19-16(17)18-9-13-20-10-5-3-4-6-11-20;/h15H,2-14H2,1H3,(H3,17,18,19);1H.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 423.39 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111057037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).