1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide

C21H44IN5 — CID 109482386

IUPAC1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCN(CC)CC1)NC(C)CCC1CCCCC1.I
InChIInChI=1S/C21H43N5.HI/c1-4-22-21(23-13-14-26-17-15-25(5-2)16-18-26)24-19(3)11-12-20-9-7-6-8-10-20;/h19-20H,4-18H2,1-3H3,(H2,22,23,24);1H
InChIKeyIWHDUPVZVABKNR-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.55
Rot. Bonds9

About 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide

1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 109482386) has the molecular formula C21H44IN5 and a molecular weight of 493.52 g/mol. Its IUPAC name is 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID109482386
Molecular FormulaC21H44IN5
Molecular Weight493.52 g/mol
Exact Mass493.26
IUPAC Name1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCN(CC)CC1)NC(C)CCC1CCCCC1.I
InChIInChI=1S/C21H43N5.HI/c1-4-22-21(23-13-14-26-17-15-25(5-2)16-18-26)24-19(3)11-12-20-9-7-6-8-10-20;/h19-20H,4-18H2,1-3H3,(H2,22,23,24);1H
InChIKeyIWHDUPVZVABKNR-UHFFFAOYSA-N
XLogP3.55
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.55
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'}

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Related Compounds

1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 109482604
2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111947612
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-octan-2-ylguanidine
CID 111212487
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111608992
2-(3-cyclopentylpropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111946547
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide
CID 111557968
1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110943565
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204169
1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 109482847
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127269
1-butan-2-yl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethylguanidine
CID 111545345
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(5-methylhexan-2-yl)guanidine
CID 111204092

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 109482386) is 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCN1CCN(CC)CC1)NC(C)CCC1CCCCC1.I.
What is the InChIKey of 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is IWHDUPVZVABKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5.HI/c1-4-22-21(23-13-14-26-17-15-25(5-2)16-18-26)24-19(3)11-12-20-9-7-6-8-10-20;/h19-20H,4-18H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 493.52 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109482386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).