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

C17H34IN5 — CID 111204333

IUPAC1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cc(C)cn1)NC(C)CCC(C)C.I
InChIInChI=1S/C17H33N5.HI/c1-6-18-17(21-16(5)9-8-14(2)3)19-10-7-11-22-13-15(4)12-20-22;/h12-14,16H,6-11H2,1-5H3,(H2,18,19,21);1H
InChIKeyVHXCXZDMBYVXDE-UHFFFAOYSA-N
MW435.40 g/mol
LogP3.58
Rot. Bonds9

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

1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111204333) has the molecular formula C17H34IN5 and a molecular weight of 435.40 g/mol. Its IUPAC name is 1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
PubChem CID111204333
Molecular FormulaC17H34IN5
Molecular Weight435.40 g/mol
Exact Mass435.19
IUPAC Name1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cc(C)cn1)NC(C)CCC(C)C.I
InChIInChI=1S/C17H33N5.HI/c1-6-18-17(21-16(5)9-8-14(2)3)19-10-7-11-22-13-15(4)12-20-22;/h12-14,16H,6-11H2,1-5H3,(H2,18,19,21);1H
InChIKeyVHXCXZDMBYVXDE-UHFFFAOYSA-N
XLogP3.58
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.58
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'}

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Related Compounds

1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111762856
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
1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111761600
2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111203428
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-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111773388
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204169
1-cyclohexyl-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 110957918
1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111628718
2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111806225

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (CID 111204333) is 1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCn1cc(C)cn1)NC(C)CCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is VHXCXZDMBYVXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5.HI/c1-6-18-17(21-16(5)9-8-14(2)3)19-10-7-11-22-13-15(4)12-20-22;/h12-14,16H,6-11H2,1-5H3,(H2,18,19,21);1H.
What are the key properties of 1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 435.40 g/mol, XLogP of 3.58, 9 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-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111204333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).