1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide

C20H26IN5O — CID 111751431

IUPAC1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCn1nccc1C/N=C(/NCCc1ccccc1)NCCc1ccco1.I
InChIInChI=1S/C20H25N5O.HI/c1-25-18(10-14-24-25)16-23-20(22-13-11-19-8-5-15-26-19)21-12-9-17-6-3-2-4-7-17;/h2-8,10,14-15H,9,11-13,16H2,1H3,(H2,21,22,23);1H
InChIKeyLBMFUXZBBGNTGA-UHFFFAOYSA-N
MW479.37 g/mol
LogP3.15
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111751431) has the molecular formula C20H26IN5O and a molecular weight of 479.37 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111751431
Molecular FormulaC20H26IN5O
Molecular Weight479.37 g/mol
Exact Mass479.12
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCn1nccc1C/N=C(/NCCc1ccccc1)NCCc1ccco1.I
InChIInChI=1S/C20H25N5O.HI/c1-25-18(10-14-24-25)16-23-20(22-13-11-19-8-5-15-26-19)21-12-9-17-6-3-2-4-7-17;/h2-8,10,14-15H,9,11-13,16H2,1H3,(H2,21,22,23);1H
InChIKeyLBMFUXZBBGNTGA-UHFFFAOYSA-N
XLogP3.15
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 53.15
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-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111751432
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111355238
1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111354808
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111354805
1-[2-(furan-2-yl)ethyl]-3-[2-(2-methylpyrazol-3-yl)ethyl]-2-propylguanidine
CID 110052184
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111907542
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 110051254
2-[2-(furan-2-yl)ethyl]-1-[2-(2-methylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701246
2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(2-methylpyrazol-3-yl)ethyl]guanidine
CID 110051888
1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110050972
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111541779
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751506

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide (CID 111751431) is 1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide is Cn1nccc1C/N=C(/NCCc1ccccc1)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is LBMFUXZBBGNTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O.HI/c1-25-18(10-14-24-25)16-23-20(22-13-11-19-8-5-15-26-19)21-12-9-17-6-3-2-4-7-17;/h2-8,10,14-15H,9,11-13,16H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 479.37 g/mol, XLogP of 3.15, 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-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111751431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).