1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H28IN5O2 — CID 111751311

IUPAC1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCc1ccco1.I
InChIInChI=1S/C21H27N5O2.HI/c1-27-15-12-23-21(22-11-9-20-8-4-14-28-20)24-16-18-6-2-3-7-19(18)17-26-13-5-10-25-26;/h2-8,10,13-14H,9,11-12,15-17H2,1H3,(H2,22,23,24);1H
InChIKeyGYEJZYISNLWMRE-UHFFFAOYSA-N
MW509.39 g/mol
LogP3.07
Rot. Bonds10

About 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111751311) has the molecular formula C21H28IN5O2 and a molecular weight of 509.39 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111751311
Molecular FormulaC21H28IN5O2
Molecular Weight509.39 g/mol
Exact Mass509.13
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCc1ccco1.I
InChIInChI=1S/C21H27N5O2.HI/c1-27-15-12-23-21(22-11-9-20-8-4-14-28-20)24-16-18-6-2-3-7-19(18)17-26-13-5-10-25-26;/h2-8,10,13-14H,9,11-12,15-17H2,1H3,(H2,22,23,24);1H
InChIKeyGYEJZYISNLWMRE-UHFFFAOYSA-N
XLogP3.07
TPSA76.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 53.07
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-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111751453
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111751550
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111842226
1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111356517
1-(2-butoxyethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851676
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111751358
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110059033
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111751497
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111694051
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354525
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111353481

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111751311) is 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is COCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GYEJZYISNLWMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.HI/c1-27-15-12-23-21(22-11-9-20-8-4-14-28-20)24-16-18-6-2-3-7-19(18)17-26-13-5-10-25-26;/h2-8,10,13-14H,9,11-12,15-17H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 509.39 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111751311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).