2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine

C17H23N3O — CID 111813210

IUPAC2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCc1cc(C/N=C(\N)Nc2cccc(C(C)C)c2)c(C)o1
InChIInChI=1S/C17H23N3O/c1-11(2)14-6-5-7-16(9-14)20-17(18)19-10-15-8-12(3)21-13(15)4/h5-9,11H,10H2,1-4H3,(H3,18,19,20)
InChIKeyNKRFPKAVJXUFOC-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.95
Rot. Bonds4

About 2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine

2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine (PubChem CID 111813210) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
PubChem CID111813210
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCc1cc(C/N=C(\N)Nc2cccc(C(C)C)c2)c(C)o1
InChIInChI=1S/C17H23N3O/c1-11(2)14-6-5-7-16(9-14)20-17(18)19-10-15-8-12(3)21-13(15)4/h5-9,11H,10H2,1-4H3,(H3,18,19,20)
InChIKeyNKRFPKAVJXUFOC-UHFFFAOYSA-N
XLogP3.95
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
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'}

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Related Compounds

2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111078311
2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 120602879
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111817470
1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111089630
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111098950
1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038147
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111084027
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
2-(3-hydroxy-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111799934
2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111100417

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine?
The IUPAC name of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine (CID 111813210) is 2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine?
The canonical SMILES for 2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine is Cc1cc(C/N=C(\N)Nc2cccc(C(C)C)c2)c(C)o1.
What is the InChIKey of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine?
The InChIKey is NKRFPKAVJXUFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-11(2)14-6-5-7-16(9-14)20-17(18)19-10-15-8-12(3)21-13(15)4/h5-9,11H,10H2,1-4H3,(H3,18,19,20).
What are the key properties of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine?
2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine has a molecular weight of 285.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 111813210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).