1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C18H37IN4 — CID 111558276

IUPAC1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C)C1)NCCC1CCCC(C)C1.I
InChIInChI=1S/C18H36N4.HI/c1-4-19-18(21-13-17-9-11-22(3)14-17)20-10-8-16-7-5-6-15(2)12-16;/h15-17H,4-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyBPWYHWADKIZBOM-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.33
Rot. Bonds6

About 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111558276) has the molecular formula C18H37IN4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111558276
Molecular FormulaC18H37IN4
Molecular Weight436.43 g/mol
Exact Mass436.21
IUPAC Name1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C)C1)NCCC1CCCC(C)C1.I
InChIInChI=1S/C18H36N4.HI/c1-4-19-18(21-13-17-9-11-22(3)14-17)20-10-8-16-7-5-6-15(2)12-16;/h15-17H,4-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyBPWYHWADKIZBOM-UHFFFAOYSA-N
XLogP3.33
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111763460
1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416078
1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111557911
1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971650
1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111761383
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide
CID 111557968
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111649685
1-ethyl-3-(4-methylcyclohexyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111764347
1-ethyl-3-(5-methylhexan-2-yl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111762884
1-cyclopropyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111759477
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111649686
1-(4-ethoxybutyl)-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine
CID 111944821

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111558276) is 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(C)C1)NCCC1CCCC(C)C1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is BPWYHWADKIZBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4.HI/c1-4-19-18(21-13-17-9-11-22(3)14-17)20-10-8-16-7-5-6-15(2)12-16;/h15-17H,4-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 436.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111558276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).