1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide

C16H32IN5 — CID 111762856

IUPAC1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCn1cc(C)cn1)NC(C)CCC(C)C.I
InChIInChI=1S/C16H31N5.HI/c1-6-17-16(20-15(5)8-7-13(2)3)18-9-10-21-12-14(4)11-19-21;/h11-13,15H,6-10H2,1-5H3,(H2,17,18,20);1H
InChIKeyXPKUKIXOULLOLU-UHFFFAOYSA-N
MW421.37 g/mol
LogP3.19
Rot. Bonds8

About 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide

1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111762856) has the molecular formula C16H32IN5 and a molecular weight of 421.37 g/mol. Its IUPAC name is 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111762856
Molecular FormulaC16H32IN5
Molecular Weight421.37 g/mol
Exact Mass421.17
IUPAC Name1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCn1cc(C)cn1)NC(C)CCC(C)C.I
InChIInChI=1S/C16H31N5.HI/c1-6-17-16(20-15(5)8-7-13(2)3)18-9-10-21-12-14(4)11-19-21;/h11-13,15H,6-10H2,1-5H3,(H2,17,18,20);1H
InChIKeyXPKUKIXOULLOLU-UHFFFAOYSA-N
XLogP3.19
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 53.19
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-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111204333
1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111761600
1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125112
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111237392
2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111203428
2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111806225
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111401566
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-pentylguanidine;hydroiodide
CID 111760622
1-ethyl-3-(6-methylheptan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 111173311
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111979160
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111204086
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111769289

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide (CID 111762856) is 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCn1cc(C)cn1)NC(C)CCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is XPKUKIXOULLOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5.HI/c1-6-17-16(20-15(5)8-7-13(2)3)18-9-10-21-12-14(4)11-19-21;/h11-13,15H,6-10H2,1-5H3,(H2,17,18,20);1H.
What are the key properties of 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 421.37 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111762856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).