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

C18H28IN5 — CID 111151385

IUPAC2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\NCC)NCCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C18H27N5.HI/c1-3-5-12-20-18(19-4-2)21-14-11-16-7-9-17(10-8-16)23-15-6-13-22-23;/h6-10,13,15H,3-5,11-12,14H2,1-2H3,(H2,19,20,21);1H
InChIKeyRIMIPMNIKHUTHC-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.39
Rot. Bonds8

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

2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111151385) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111151385
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\NCC)NCCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C18H27N5.HI/c1-3-5-12-20-18(19-4-2)21-14-11-16-7-9-17(10-8-16)23-15-6-13-22-23;/h6-10,13,15H,3-5,11-12,14H2,1-2H3,(H2,19,20,21);1H
InChIKeyRIMIPMNIKHUTHC-UHFFFAOYSA-N
XLogP3.39
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-(2-hydroxyethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998868
2-(3-ethoxypropyl)-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111223168
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111863823
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530926
1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863997
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863859
N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide
CID 111864473
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864475
N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111864489
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111348658
2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111863846

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111151385) is 2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is CCCC/N=C(\NCC)NCCc1ccc(-n2cccn2)cc1.I.
What is the InChIKey of 2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is RIMIPMNIKHUTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-3-5-12-20-18(19-4-2)21-14-11-16-7-9-17(10-8-16)23-15-6-13-22-23;/h6-10,13,15H,3-5,11-12,14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111151385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).