1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C16H33IN6O — CID 111906334

IUPAC1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCCN(C)CCOC.I
InChIInChI=1S/C16H32N6O.HI/c1-4-17-16(18-8-5-11-21(2)14-15-23-3)19-9-6-12-22-13-7-10-20-22;/h7,10,13H,4-6,8-9,11-12,14-15H2,1-3H3,(H2,17,18,19);1H
InChIKeyAWCKOZDSMKBEQC-UHFFFAOYSA-N
MW452.39 g/mol
LogP1.41
Rot. Bonds12

About 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111906334) has the molecular formula C16H33IN6O and a molecular weight of 452.39 g/mol. Its IUPAC name is 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111906334
Molecular FormulaC16H33IN6O
Molecular Weight452.39 g/mol
Exact Mass452.18
IUPAC Name1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCCN(C)CCOC.I
InChIInChI=1S/C16H32N6O.HI/c1-4-17-16(18-8-5-11-21(2)14-15-23-3)19-9-6-12-22-13-7-10-20-22;/h7,10,13H,4-6,8-9,11-12,14-15H2,1-3H3,(H2,17,18,19);1H
InChIKeyAWCKOZDSMKBEQC-UHFFFAOYSA-N
XLogP1.41
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 51.41
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-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905212
1-(4-ethoxybutyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905649
1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904472
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111651797
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
1-butyl-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111151522
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905541
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111694041
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111401381
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706231
1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652093
1-(3-cyclopentyloxypropyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904842

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111906334) is 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCn1cccn1)NCCCN(C)CCOC.I.
What is the InChIKey of 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is AWCKOZDSMKBEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6O.HI/c1-4-17-16(18-8-5-11-21(2)14-15-23-3)19-9-6-12-22-13-7-10-20-22;/h7,10,13H,4-6,8-9,11-12,14-15H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 452.39 g/mol, XLogP of 1.41, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111906334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).