1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine

C15H27N3O — CID 111580623

IUPAC1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
SMILESC/N=C(\NCCCC(C)C)NCc1cc(C)oc1C
InChIInChI=1S/C15H27N3O/c1-11(2)7-6-8-17-15(16-5)18-10-14-9-12(3)19-13(14)4/h9,11H,6-8,10H2,1-5H3,(H2,16,17,18)
InChIKeyDBAIPSCEPWPINX-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.00
Rot. Bonds6

About 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine

1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine (PubChem CID 111580623) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine.

Molecular Properties

Compound Name1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
PubChem CID111580623
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
SMILESC/N=C(\NCCCC(C)C)NCc1cc(C)oc1C
InChIInChI=1S/C15H27N3O/c1-11(2)7-6-8-17-15(16-5)18-10-14-9-12(3)19-13(14)4/h9,11H,6-8,10H2,1-5H3,(H2,16,17,18)
InChIKeyDBAIPSCEPWPINX-UHFFFAOYSA-N
XLogP3.00
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111580762
1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111580450
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111580573
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111580588
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111266057
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111580780
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111843675
methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111580115
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
CID 111580691
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111942934
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942914
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111521609

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine?
The IUPAC name of 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine (CID 111580623) is 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine.
What is the SMILES notation for 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine?
The canonical SMILES for 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine is C/N=C(\NCCCC(C)C)NCc1cc(C)oc1C.
What is the InChIKey of 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine?
The InChIKey is DBAIPSCEPWPINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O/c1-11(2)7-6-8-17-15(16-5)18-10-14-9-12(3)19-13(14)4/h9,11H,6-8,10H2,1-5H3,(H2,16,17,18).
What are the key properties of 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine?
1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine has a molecular weight of 265.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine is sourced from PubChem (CID 111580623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).