2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C18H37IN4O — CID 109382871

IUPAC2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN(C)C1CCCCC1)N(C)CC1CCOC1.I
InChIInChI=1S/C18H36N4O.HI/c1-4-19-18(22(3)14-16-10-13-23-15-16)20-11-12-21(2)17-8-6-5-7-9-17;/h16-17H,4-15H2,1-3H3,(H,19,20);1H
InChIKeyKJSFJAYZFXQPAI-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.80
Rot. Bonds7

About 2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109382871) has the molecular formula C18H37IN4O and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109382871
Molecular FormulaC18H37IN4O
Molecular Weight452.43 g/mol
Exact Mass452.20
IUPAC Name2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN(C)C1CCCCC1)N(C)CC1CCOC1.I
InChIInChI=1S/C18H36N4O.HI/c1-4-19-18(22(3)14-16-10-13-23-15-16)20-11-12-21(2)17-8-6-5-7-9-17;/h16-17H,4-15H2,1-3H3,(H,19,20);1H
InChIKeyKJSFJAYZFXQPAI-UHFFFAOYSA-N
XLogP2.80
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
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-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384254
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385719
2-(3-ethoxypropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383707
3-ethyl-1-methyl-2-[(2-methylcyclohexyl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109383614
3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382682
2-[2-(4-cyclopentyloxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382802
2-(2-tert-butylsulfinylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386781
tert-butyl N-cyclopropyl-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]carbamate
CID 109383500
3-ethyl-1-methyl-2-[4-(N-methylanilino)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384403
3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382150

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109382871) is 2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CCN(C)C1CCCCC1)N(C)CC1CCOC1.I.
What is the InChIKey of 2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is KJSFJAYZFXQPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O.HI/c1-4-19-18(22(3)14-16-10-13-23-15-16)20-11-12-21(2)17-8-6-5-7-9-17;/h16-17H,4-15H2,1-3H3,(H,19,20);1H.
What are the key properties of 2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 452.43 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109382871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).