1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C17H28IN5O — CID 111356517

IUPAC1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCCCN/C(=N\CCCn1cccn1)NCCc1ccco1.I
InChIInChI=1S/C17H27N5O.HI/c1-2-3-9-18-17(20-12-8-16-7-4-15-23-16)19-10-5-13-22-14-6-11-21-22;/h4,6-7,11,14-15H,2-3,5,8-10,12-13H2,1H3,(H2,18,19,20);1H
InChIKeyGGSXGLWRDNXJJN-UHFFFAOYSA-N
MW445.35 g/mol
LogP3.06
Rot. Bonds10

About 1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111356517) has the molecular formula C17H28IN5O and a molecular weight of 445.35 g/mol. Its IUPAC name is 1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111356517
Molecular FormulaC17H28IN5O
Molecular Weight445.35 g/mol
Exact Mass445.13
IUPAC Name1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCCCN/C(=N\CCCn1cccn1)NCCc1ccco1.I
InChIInChI=1S/C17H27N5O.HI/c1-2-3-9-18-17(20-12-8-16-7-4-15-23-16)19-10-5-13-22-14-6-11-21-22;/h4,6-7,11,14-15H,2-3,5,8-10,12-13H2,1H3,(H2,18,19,20);1H
InChIKeyGGSXGLWRDNXJJN-UHFFFAOYSA-N
XLogP3.06
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
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-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111353481
1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111842179
1-[2-(furan-2-yl)ethyl]-3-pentyl-2-propylguanidine;hydroiodide
CID 111765966
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111842226
1-butyl-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354955
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-pentylguanidine
CID 111129563
1-[2-(furan-2-yl)ethyl]-3-[2-(2-methylpyrazol-3-yl)ethyl]-2-propylguanidine
CID 110052184
1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146828
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111769874
1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146829
1-butyl-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015650

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111356517) is 1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCCCN/C(=N\CCCn1cccn1)NCCc1ccco1.I.
What is the InChIKey of 1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is GGSXGLWRDNXJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O.HI/c1-2-3-9-18-17(20-12-8-16-7-4-15-23-16)19-10-5-13-22-14-6-11-21-22;/h4,6-7,11,14-15H,2-3,5,8-10,12-13H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 445.35 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111356517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).