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

C17H28IN5O — CID 110052381

IUPAC1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1c(C)nn(C)c1C)NCCc1ccco1.I
InChIInChI=1S/C17H27N5O.HI/c1-13-16(14(2)22(4)21-13)8-5-10-19-17(18-3)20-11-9-15-7-6-12-23-15;/h6-7,12H,5,8-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyOGYCESIUCRSMQJ-UHFFFAOYSA-N
MW445.35 g/mol
LogP2.59
Rot. Bonds7

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

1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 110052381) has the molecular formula C17H28IN5O and a molecular weight of 445.35 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID110052381
Molecular FormulaC17H28IN5O
Molecular Weight445.35 g/mol
Exact Mass445.13
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1c(C)nn(C)c1C)NCCc1ccco1.I
InChIInChI=1S/C17H27N5O.HI/c1-13-16(14(2)22(4)21-13)8-5-10-19-17(18-3)20-11-9-15-7-6-12-23-15;/h6-7,12H,5,8-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyOGYCESIUCRSMQJ-UHFFFAOYSA-N
XLogP2.59
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 52.59
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-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111785707
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]-3-(2-phenylethyl)-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110050972
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110052748
2-methyl-1-(2-phenylethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111134476
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide
CID 110058027
2-methyl-1-(3-phenoxypropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111418082
1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111160908
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111353569
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111355969
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110050624

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 110052381) is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCc1c(C)nn(C)c1C)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is OGYCESIUCRSMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O.HI/c1-13-16(14(2)22(4)21-13)8-5-10-19-17(18-3)20-11-9-15-7-6-12-23-15;/h6-7,12H,5,8-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 445.35 g/mol, XLogP of 2.59, 7 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-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110052381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).