1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide

C18H36IN3O2 — CID 111209143

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCCOC)NCCC1=CCCCC1.I
InChIInChI=1S/C18H35N3O2.HI/c1-3-19-18(20-12-7-8-14-23-16-15-22-2)21-13-11-17-9-5-4-6-10-17;/h9H,3-8,10-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyISARGGHELWFVSM-UHFFFAOYSA-N
MW453.41 g/mol
LogP3.49
Rot. Bonds12

About 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (PubChem CID 111209143) has the molecular formula C18H36IN3O2 and a molecular weight of 453.41 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
PubChem CID111209143
Molecular FormulaC18H36IN3O2
Molecular Weight453.41 g/mol
Exact Mass453.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCCOC)NCCC1=CCCCC1.I
InChIInChI=1S/C18H35N3O2.HI/c1-3-19-18(20-12-7-8-14-23-16-15-22-2)21-13-11-17-9-5-4-6-10-17;/h9H,3-8,10-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyISARGGHELWFVSM-UHFFFAOYSA-N
XLogP3.49
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 53.49
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111208209
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769614
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
CID 111892127
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605564
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111782414
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111209160
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111355559
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111208311
1-[2-(cyclohexen-1-yl)ethyl]-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide
CID 111559121
methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111208979
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111209482

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (CID 111209143) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCOCCOC)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The InChIKey is ISARGGHELWFVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2.HI/c1-3-19-18(20-12-7-8-14-23-16-15-22-2)21-13-11-17-9-5-4-6-10-17;/h9H,3-8,10-16H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide has a molecular weight of 453.41 g/mol, XLogP of 3.49, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111209143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).