1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide

C18H36IN5O2 — CID 111693885

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N/CCCc1cn[nH]c1C)NCC.I
InChIInChI=1S/C18H35N5O2.HI/c1-4-6-11-24-13-14-25-12-10-21-18(19-5-2)20-9-7-8-17-15-22-23-16(17)3;/h15H,4-14H2,1-3H3,(H,22,23)(H2,19,20,21);1H
InChIKeyXRKYMIPSBPUGRO-UHFFFAOYSA-N
MW481.42 g/mol
LogP2.66
Rot. Bonds14

About 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide

1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111693885) has the molecular formula C18H36IN5O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID111693885
Molecular FormulaC18H36IN5O2
Molecular Weight481.42 g/mol
Exact Mass481.19
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N/CCCc1cn[nH]c1C)NCC.I
InChIInChI=1S/C18H35N5O2.HI/c1-4-6-11-24-13-14-25-12-10-21-18(19-5-2)20-9-7-8-17-15-22-23-16(17)3;/h15H,4-14H2,1-3H3,(H,22,23)(H2,19,20,21);1H
InChIKeyXRKYMIPSBPUGRO-UHFFFAOYSA-N
XLogP2.66
TPSA83.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111970997
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111406551
1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111161896
1-ethyl-3-(4-methylpentyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111942624
1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(2-phenylethyl)guanidine
CID 111135955
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(3-phenylpropyl)guanidine
CID 111198662
1-(4-cyclopentylbutyl)-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111609042
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111693554
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111694041
3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632752
1-[2-(2-butoxyethoxy)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111499485
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 111494991

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111693885) is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is CCCCOCCOCCN/C(=N/CCCc1cn[nH]c1C)NCC.I.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is XRKYMIPSBPUGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O2.HI/c1-4-6-11-24-13-14-25-12-10-21-18(19-5-2)20-9-7-8-17-15-22-23-16(17)3;/h15H,4-14H2,1-3H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 2.66, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111693885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).