1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine

C15H27N3O — CID 111212393

IUPAC1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\C)NCc1ccco1
InChIInChI=1S/C15H27N3O/c1-4-5-6-7-9-13(2)18-15(16-3)17-12-14-10-8-11-19-14/h8,10-11,13H,4-7,9,12H2,1-3H3,(H2,16,17,18)
InChIKeyBJYXTABUFMEBHW-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.30
Rot. Bonds8

About 1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine

1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine (PubChem CID 111212393) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine
PubChem CID111212393
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\C)NCc1ccco1
InChIInChI=1S/C15H27N3O/c1-4-5-6-7-9-13(2)18-15(16-3)17-12-14-10-8-11-19-14/h8,10-11,13H,4-7,9,12H2,1-3H3,(H2,16,17,18)
InChIKeyBJYXTABUFMEBHW-UHFFFAOYSA-N
XLogP3.30
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.30
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

N-(furan-2-ylmethyl)-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]acetamide
CID 111195464
1-(furan-2-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173565
1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111194871
1-[5-(diethylamino)pentan-2-yl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 110998865
1-(furan-2-ylmethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235087
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111195063
N-(furan-2-ylmethyl)-2-(heptan-2-ylamino)propanamide
CID 60677219
N-[2-[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111212404
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
CID 111195026
1-(furan-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948927
2-methyl-1-octan-2-yl-3-(pyridin-2-ylmethyl)guanidine
CID 111212533

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine?
The IUPAC name of 1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine (CID 111212393) is 1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine?
The canonical SMILES for 1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N\C)NCc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine?
The InChIKey is BJYXTABUFMEBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O/c1-4-5-6-7-9-13(2)18-15(16-3)17-12-14-10-8-11-19-14/h8,10-11,13H,4-7,9,12H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine?
1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine has a molecular weight of 265.40 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine is sourced from PubChem (CID 111212393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).