1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C18H36IN3O2 — CID 111575456

IUPAC1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1CCCO1)NCCOC1CCCCCC1.I
InChIInChI=1S/C18H35N3O2.HI/c1-2-19-18(20-12-11-17-10-7-14-22-17)21-13-15-23-16-8-5-3-4-6-9-16;/h16-17H,2-15H2,1H3,(H2,19,20,21);1H
InChIKeyMZWBYNYLYHPMOA-UHFFFAOYSA-N
MW453.41 g/mol
LogP3.47
Rot. Bonds8

About 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111575456) has the molecular formula C18H36IN3O2 and a molecular weight of 453.41 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111575456
Molecular FormulaC18H36IN3O2
Molecular Weight453.41 g/mol
Exact Mass453.19
IUPAC Name1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1CCCO1)NCCOC1CCCCCC1.I
InChIInChI=1S/C18H35N3O2.HI/c1-2-19-18(20-12-11-17-10-7-14-22-17)21-13-15-23-16-8-5-3-4-6-9-16;/h16-17H,2-15H2,1H3,(H2,19,20,21);1H
InChIKeyMZWBYNYLYHPMOA-UHFFFAOYSA-N
XLogP3.47
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 53.47
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-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408958
1-(2-cycloheptyloxyethyl)-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111575241
1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine
CID 110966472
1-(2-ethoxyethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407644
methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111575678
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111604611
1-ethyl-3-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111161880
2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111576436
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine
CID 111575637
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111397135
1-ethyl-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110940944

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111575456) is 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCC1CCCO1)NCCOC1CCCCCC1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is MZWBYNYLYHPMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2.HI/c1-2-19-18(20-12-11-17-10-7-14-22-17)21-13-15-23-16-8-5-3-4-6-9-16;/h16-17H,2-15H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 453.41 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111575456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).