2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide

C18H36IN5O2 — CID 111279840

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCCCOCCOC.I
InChIInChI=1S/C18H35N5O2.HI/c1-5-19-18(20-9-6-7-12-25-14-13-24-4)21-10-8-11-23-17(3)15-16(2)22-23;/h15H,5-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyXTFLTNPAZYBBNB-UHFFFAOYSA-N
MW481.42 g/mol
LogP2.51
Rot. Bonds13

About 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (PubChem CID 111279840) has the molecular formula C18H36IN5O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
PubChem CID111279840
Molecular FormulaC18H36IN5O2
Molecular Weight481.42 g/mol
Exact Mass481.19
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCCCOCCOC.I
InChIInChI=1S/C18H35N5O2.HI/c1-5-19-18(20-9-6-7-12-25-14-13-24-4)21-10-8-11-23-17(3)15-16(2)22-23;/h15H,5-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyXTFLTNPAZYBBNB-UHFFFAOYSA-N
XLogP2.51
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 52.51
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-[2-(2-butoxyethoxy)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111499485
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111280961
1-[7-(dimethylamino)heptyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280751
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111278458
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905212
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111278571
methyl 4-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzoate
CID 111279541
N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111278417
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200165
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111278894
4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111278287
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111278459

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (CID 111279840) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is CCN/C(=N\CCCn1nc(C)cc1C)NCCCCOCCOC.I.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The InChIKey is XTFLTNPAZYBBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O2.HI/c1-5-19-18(20-9-6-7-12-25-14-13-24-4)21-10-8-11-23-17(3)15-16(2)22-23;/h15H,5-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 2.51, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111279840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).