1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide

C18H40IN5 — CID 111127752

IUPAC1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C18H39N5.HI/c1-5-8-9-17(6-2)16-21-18(19-4)20-10-11-23-14-12-22(7-3)13-15-23;/h17H,5-16H2,1-4H3,(H2,19,20,21);1H
InChIKeyQIWUUFCGKQEBAJ-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.62
Rot. Bonds10

About 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide

1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111127752) has the molecular formula C18H40IN5 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111127752
Molecular FormulaC18H40IN5
Molecular Weight453.46 g/mol
Exact Mass453.23
IUPAC Name1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C18H39N5.HI/c1-5-8-9-17(6-2)16-21-18(19-4)20-10-11-23-14-12-22(7-3)13-15-23;/h17H,5-16H2,1-4H3,(H2,19,20,21);1H
InChIKeyQIWUUFCGKQEBAJ-UHFFFAOYSA-N
XLogP2.62
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.62
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-(2-ethylhexyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111128109
1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111127583
1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111128131
1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111128162
1-(2-ethylbutyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111890828
1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111128115
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine
CID 111195782
1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111127835
1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111127810
1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111760595
1-butyl-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111778360
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-(2-ethylhexyl)-2-methylguanidine
CID 111827421

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111127752) is 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide is CCCCC(CC)CN/C(=N\C)NCCN1CCN(CC)CC1.I.
What is the InChIKey of 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is QIWUUFCGKQEBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5.HI/c1-5-8-9-17(6-2)16-21-18(19-4)20-10-11-23-14-12-22(7-3)13-15-23;/h17H,5-16H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide?
1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 453.46 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111127752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).