1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

C20H39IN4O2 — CID 111348361

IUPAC1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCCOC1CCCC1.I
InChIInChI=1S/C20H38N4O2.HI/c1-2-21-20(23-14-9-17-26-18-10-5-6-11-18)22-13-8-16-24-15-7-3-4-12-19(24)25;/h18H,2-17H2,1H3,(H2,21,22,23);1H
InChIKeyHUQCMYSRQOXPDY-UHFFFAOYSA-N
MW494.46 g/mol
LogP3.30
Rot. Bonds10

About 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111348361) has the molecular formula C20H39IN4O2 and a molecular weight of 494.46 g/mol. Its IUPAC name is 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
PubChem CID111348361
Molecular FormulaC20H39IN4O2
Molecular Weight494.46 g/mol
Exact Mass494.21
IUPAC Name1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCCOC1CCCC1.I
InChIInChI=1S/C20H38N4O2.HI/c1-2-21-20(23-14-9-17-26-18-10-5-6-11-18)22-13-8-16-24-15-7-3-4-12-19(24)25;/h18H,2-17H2,1H3,(H2,21,22,23);1H
InChIKeyHUQCMYSRQOXPDY-UHFFFAOYSA-N
XLogP3.30
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 53.30
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-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147878
1-(3-ethoxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111225025
1-(4-ethoxybutyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347811
2-(3-cyclohexyloxypropyl)-1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111501588
2-(3-cyclohexyloxypropyl)-1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethylguanidine
CID 111501589
1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347645
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348368
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111766396
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348291
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348075
2-(3-cyclohexyloxypropyl)-1-ethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111398063
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347896

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (CID 111348361) is 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCCCC1=O)NCCCOC1CCCC1.I.
What is the InChIKey of 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is HUQCMYSRQOXPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2.HI/c1-2-21-20(23-14-9-17-26-18-10-5-6-11-18)22-13-8-16-24-15-7-3-4-12-19(24)25;/h18H,2-17H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 494.46 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111348361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).