1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide

C19H37IN4O — CID 111836134

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1C)NCCC1=CCCCC1.I
InChIInChI=1S/C19H36N4O.HI/c1-4-20-19(21-11-10-18-8-6-5-7-9-18)22-14-16(2)23-12-13-24-15-17(23)3;/h8,16-17H,4-7,9-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyZAYJRSHDGOJVIL-UHFFFAOYSA-N
MW464.44 g/mol
LogP3.16
Rot. Bonds7

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

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111836134) has the molecular formula C19H37IN4O and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
PubChem CID111836134
Molecular FormulaC19H37IN4O
Molecular Weight464.44 g/mol
Exact Mass464.20
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1C)NCCC1=CCCCC1.I
InChIInChI=1S/C19H36N4O.HI/c1-4-20-19(21-11-10-18-8-6-5-7-9-18)22-14-16(2)23-12-13-24-15-17(23)3;/h8,16-17H,4-7,9-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyZAYJRSHDGOJVIL-UHFFFAOYSA-N
XLogP3.16
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine
CID 111833929
1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111839177
1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111840088
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111837502
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111208928
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111209329
methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111208979
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111837410
1-ethyl-2-[2-(2-methylpiperidin-1-yl)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187385
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111139803
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111512443
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111209160

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide (CID 111836134) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCOCC1C)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is ZAYJRSHDGOJVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O.HI/c1-4-20-19(21-11-10-18-8-6-5-7-9-18)22-14-16(2)23-12-13-24-15-17(23)3;/h8,16-17H,4-7,9-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 464.44 g/mol, XLogP of 3.16, 7 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-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111836134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).