1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C16H32IN5O2 — CID 111905212

IUPAC1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCCCOCCOC.I
InChIInChI=1S/C16H31N5O2.HI/c1-3-17-16(18-8-4-5-13-23-15-14-22-2)19-9-6-11-21-12-7-10-20-21;/h7,10,12H,3-6,8-9,11,13-15H2,1-2H3,(H2,17,18,19);1H
InChIKeyHCODYKSQYZFUQJ-UHFFFAOYSA-N
MW453.37 g/mol
LogP1.89
Rot. Bonds13

About 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111905212) has the molecular formula C16H32IN5O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111905212
Molecular FormulaC16H32IN5O2
Molecular Weight453.37 g/mol
Exact Mass453.16
IUPAC Name1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCCCOCCOC.I
InChIInChI=1S/C16H31N5O2.HI/c1-3-17-16(18-8-4-5-13-23-15-14-22-2)19-9-6-11-21-12-7-10-20-21;/h7,10,12H,3-6,8-9,11,13-15H2,1-2H3,(H2,17,18,19);1H
InChIKeyHCODYKSQYZFUQJ-UHFFFAOYSA-N
XLogP1.89
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-ethoxybutyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905649
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111694041
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906334
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111401381
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
1-(3-cyclopentyloxypropyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904842
1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863997
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111279840
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111872016
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-phenoxypropyl)guanidine
CID 111418357
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111237604

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111905212) is 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCn1cccn1)NCCCCOCCOC.I.
What is the InChIKey of 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is HCODYKSQYZFUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O2.HI/c1-3-17-16(18-8-4-5-13-23-15-14-22-2)19-9-6-11-21-12-7-10-20-21;/h7,10,12H,3-6,8-9,11,13-15H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 1.89, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111905212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).