1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide

C22H46IN5 — CID 109482604

IUPAC1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N/C)NC(C)CCC2CCCCC2)CC1.I
InChIInChI=1S/C22H45N5.HI/c1-4-26-16-18-27(19-17-26)15-9-8-14-24-22(23-3)25-20(2)12-13-21-10-6-5-7-11-21;/h20-21H,4-19H2,1-3H3,(H2,23,24,25);1H
InChIKeyQEGSRLNQFQHOEA-UHFFFAOYSA-N
MW507.55 g/mol
LogP3.94
Rot. Bonds10

About 1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide

1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide (PubChem CID 109482604) has the molecular formula C22H46IN5 and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
PubChem CID109482604
Molecular FormulaC22H46IN5
Molecular Weight507.55 g/mol
Exact Mass507.28
IUPAC Name1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N/C)NC(C)CCC2CCCCC2)CC1.I
InChIInChI=1S/C22H45N5.HI/c1-4-26-16-18-27(19-17-26)15-9-8-14-24-22(23-3)25-20(2)12-13-21-10-6-5-7-11-21;/h20-21H,4-19H2,1-3H3,(H2,23,24,25);1H
InChIKeyQEGSRLNQFQHOEA-UHFFFAOYSA-N
XLogP3.94
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.94
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'}

Analyze 1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide with MolForge

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Related Compounds

1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109482393
1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 109482772
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203828
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine
CID 111195376
1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 109482386
1-butan-2-yl-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
CID 110944229
1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110943787
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111580194
4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 109482722
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109482868
1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111576132
1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111398115

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide (CID 109482604) is 1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide is CCN1CCN(CCCCN/C(=N/C)NC(C)CCC2CCCCC2)CC1.I.
What is the InChIKey of 1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide?
The InChIKey is QEGSRLNQFQHOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N5.HI/c1-4-26-16-18-27(19-17-26)15-9-8-14-24-22(23-3)25-20(2)12-13-21-10-6-5-7-11-21;/h20-21H,4-19H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide?
1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide has a molecular weight of 507.55 g/mol, XLogP of 3.94, 10 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-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109482604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).