1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide

C15H24IN5O — CID 111464885

IUPAC1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccco1)NCc1nccn1CC(C)C.I
InChIInChI=1S/C15H23N5O.HI/c1-12(2)11-20-7-6-17-14(20)10-19-15(16-3)18-9-13-5-4-8-21-13;/h4-8,12H,9-11H2,1-3H3,(H2,16,18,19);1H
InChIKeyCOBXZHJEEIKXQQ-UHFFFAOYSA-N
MW417.30 g/mol
LogP2.62
Rot. Bonds6

About 1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide

1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111464885) has the molecular formula C15H24IN5O and a molecular weight of 417.30 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111464885
Molecular FormulaC15H24IN5O
Molecular Weight417.30 g/mol
Exact Mass417.10
IUPAC Name1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccco1)NCc1nccn1CC(C)C.I
InChIInChI=1S/C15H23N5O.HI/c1-12(2)11-20-7-6-17-14(20)10-19-15(16-3)18-9-13-5-4-8-21-13;/h4-8,12H,9-11H2,1-3H3,(H2,16,18,19);1H
InChIKeyCOBXZHJEEIKXQQ-UHFFFAOYSA-N
XLogP2.62
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 52.62
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

2-methyl-1-(2-methylpropyl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111772917
2-methyl-1-(2-methylpropyl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111772918
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111772827
2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111773379
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111774183
2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111772758
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111773754
1-cyclohexyl-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111770752
1-(furan-2-ylmethyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 56801268
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111775918
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111772700
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111774745

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide (CID 111464885) is 1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccco1)NCc1nccn1CC(C)C.I.
What is the InChIKey of 1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is COBXZHJEEIKXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O.HI/c1-12(2)11-20-7-6-17-14(20)10-19-15(16-3)18-9-13-5-4-8-21-13;/h4-8,12H,9-11H2,1-3H3,(H2,16,18,19);1H.
What are the key properties of 1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 417.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111464885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).