1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide

C16H22IN3O — CID 111022365

IUPAC1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1ccco1.I
InChIInChI=1S/C16H21N3O.HI/c1-3-12-7-5-8-13(4-2)15(12)19-16(17)18-11-14-9-6-10-20-14;/h5-10H,3-4,11H2,1-2H3,(H3,17,18,19);1H
InChIKeyFMBDWBRMBYJDHI-UHFFFAOYSA-N
MW399.28 g/mol
LogP3.95
Rot. Bonds5

About 1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide

1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111022365) has the molecular formula C16H22IN3O and a molecular weight of 399.28 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111022365
Molecular FormulaC16H22IN3O
Molecular Weight399.28 g/mol
Exact Mass399.08
IUPAC Name1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1ccco1.I
InChIInChI=1S/C16H21N3O.HI/c1-3-12-7-5-8-13(4-2)15(12)19-16(17)18-11-14-9-6-10-20-14;/h5-10H,3-4,11H2,1-2H3,(H3,17,18,19);1H
InChIKeyFMBDWBRMBYJDHI-UHFFFAOYSA-N
XLogP3.95
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

methyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate
CID 134086903
1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111601392
1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053928
2-(furan-2-ylmethyl)-1-propylguanidine
CID 62362161
1-(2,6-diethylphenyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912607
1-(2,6-diethylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603199
2-(cyclopropylmethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111040778
1-(2,6-diethylphenyl)-2-(pyridazin-3-ylmethyl)guanidine
CID 120580488
1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111806909
1-(2,6-diethylphenyl)-2-[(5,6-dimethyl-2-pyridinyl)methyl]guanidine
CID 122098664
1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816730
2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine
CID 111052309

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide (CID 111022365) is 1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/Cc1ccco1.I.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is FMBDWBRMBYJDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O.HI/c1-3-12-7-5-8-13(4-2)15(12)19-16(17)18-11-14-9-6-10-20-14;/h5-10H,3-4,11H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide?
1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 399.28 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111022365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).