1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide

C20H34IN5O — CID 110058027

IUPAC1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide
SMILESCc1nn(C)c(C)c1CC(C)N/C(=N/CC(C)C)NCCc1ccco1.I
InChIInChI=1S/C20H33N5O.HI/c1-14(2)13-22-20(21-10-9-18-8-7-11-26-18)23-15(3)12-19-16(4)24-25(6)17(19)5;/h7-8,11,14-15H,9-10,12-13H2,1-6H3,(H2,21,22,23);1H
InChIKeyJAEBQUSVEKORKL-UHFFFAOYSA-N
MW487.43 g/mol
LogP3.61
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide (PubChem CID 110058027) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide
PubChem CID110058027
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide
SMILESCc1nn(C)c(C)c1CC(C)N/C(=N/CC(C)C)NCCc1ccco1.I
InChIInChI=1S/C20H33N5O.HI/c1-14(2)13-22-20(21-10-9-18-8-7-11-26-18)23-15(3)12-19-16(4)24-25(6)17(19)5;/h7-8,11,14-15H,9-10,12-13H2,1-6H3,(H2,21,22,23);1H
InChIKeyJAEBQUSVEKORKL-UHFFFAOYSA-N
XLogP3.61
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
CID 110058046
1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide
CID 110058035
2-[[[2-(furan-2-yl)ethylamino]-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110058024
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110052748
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
CID 110058058
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
CID 110058022
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 110052381
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111785707
1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110050972
2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110051721
1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110051322
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111777355

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide (CID 110058027) is 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide is Cc1nn(C)c(C)c1CC(C)N/C(=N/CC(C)C)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide?
The InChIKey is JAEBQUSVEKORKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-14(2)13-22-20(21-10-9-18-8-7-11-26-18)23-15(3)12-19-16(4)24-25(6)17(19)5;/h7-8,11,14-15H,9-10,12-13H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide is sourced from PubChem (CID 110058027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).