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

C18H30IN5O2 — CID 111400290

IUPAC1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Cn1cccn1)NCCCOCc1ccco1.I
InChIInChI=1S/C18H29N5O2.HI/c1-3-19-18(21-13-16(2)14-23-10-5-9-22-23)20-8-6-11-24-15-17-7-4-12-25-17;/h4-5,7,9-10,12,16H,3,6,8,11,13-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyUEVBELHVTOETEK-UHFFFAOYSA-N
MW475.38 g/mol
LogP2.89
Rot. Bonds11

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

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111400290) has the molecular formula C18H30IN5O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111400290
Molecular FormulaC18H30IN5O2
Molecular Weight475.38 g/mol
Exact Mass475.14
IUPAC Name1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Cn1cccn1)NCCCOCc1ccco1.I
InChIInChI=1S/C18H29N5O2.HI/c1-3-19-18(21-13-16(2)14-23-10-5-9-22-23)20-8-6-11-24-15-17-7-4-12-25-17;/h4-5,7,9-10,12,16H,3,6,8,11,13-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyUEVBELHVTOETEK-UHFFFAOYSA-N
XLogP2.89
TPSA76.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 52.89
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-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111519140
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938717
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-phenoxypropyl)guanidine
CID 111788796
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-phenylpropyl)guanidine
CID 111343385
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111129674
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111398995
1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111161598
1-ethyl-3-(2-methoxyethyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110942411
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198913
2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111399591
2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111398897
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-propylguanidine
CID 111226135

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111400290) is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)Cn1cccn1)NCCCOCc1ccco1.I.
What is the InChIKey of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is UEVBELHVTOETEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.HI/c1-3-19-18(21-13-16(2)14-23-10-5-9-22-23)20-8-6-11-24-15-17-7-4-12-25-17;/h4-5,7,9-10,12,16H,3,6,8,11,13-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 2.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111400290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).