2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide

C21H44IN5 — CID 111784978

IUPAC2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCC1CCN(CC)CC1.I
InChIInChI=1S/C21H43N5.HI/c1-3-22-21(23-13-9-17-26-15-7-5-6-8-16-26)24-14-10-20-11-18-25(4-2)19-12-20;/h20H,3-19H2,1-2H3,(H2,22,23,24);1H
InChIKeyAXECWMCNKPLNPR-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.55
Rot. Bonds9

About 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide

2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111784978) has the molecular formula C21H44IN5 and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111784978
Molecular FormulaC21H44IN5
Molecular Weight493.52 g/mol
Exact Mass493.26
IUPAC Name2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCC1CCN(CC)CC1.I
InChIInChI=1S/C21H43N5.HI/c1-3-22-21(23-13-9-17-26-15-7-5-6-8-16-26)24-14-10-20-11-18-25(4-2)19-12-20;/h20H,3-19H2,1-2H3,(H2,22,23,24);1H
InChIKeyAXECWMCNKPLNPR-UHFFFAOYSA-N
XLogP3.55
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111786671
2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111947612
2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111783073
2-(3-cyclopentylpropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111946547
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111324987
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111608992
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111787119
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111604744
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111325143

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide (CID 111784978) is 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCCCC1)NCCC1CCN(CC)CC1.I.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is AXECWMCNKPLNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5.HI/c1-3-22-21(23-13-9-17-26-15-7-5-6-8-16-26)24-14-10-20-11-18-25(4-2)19-12-20;/h20H,3-19H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 493.52 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111784978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).