1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide

C15H28IN3O — CID 111194871

IUPAC1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCCc1ccco1.I
InChIInChI=1S/C15H27N3O.HI/c1-4-5-6-8-13(2)18-15(16-3)17-11-10-14-9-7-12-19-14;/h7,9,12-13H,4-6,8,10-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyDFOWISXTBJRGNY-UHFFFAOYSA-N
MW393.31 g/mol
LogP3.57
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide (PubChem CID 111194871) has the molecular formula C15H28IN3O and a molecular weight of 393.31 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
PubChem CID111194871
Molecular FormulaC15H28IN3O
Molecular Weight393.31 g/mol
Exact Mass393.13
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCCc1ccco1.I
InChIInChI=1S/C15H27N3O.HI/c1-4-5-6-8-13(2)18-15(16-3)17-11-10-14-9-7-12-19-14;/h7,9,12-13H,4-6,8,10-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyDFOWISXTBJRGNY-UHFFFAOYSA-N
XLogP3.57
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.57
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 110945378
1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212393
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111355969
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111195063
N-(furan-2-ylmethyl)-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]acetamide
CID 111195464
N-[2-[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111212404
N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
CID 111195026
1-(furan-2-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173565
1-[2-(furan-2-yl)ethyl]-3-pentyl-2-propylguanidine;hydroiodide
CID 111765966
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111692545
1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111718717
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111491446

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide (CID 111194871) is 1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide is CCCCCC(C)N/C(=N\C)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The InChIKey is DFOWISXTBJRGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O.HI/c1-4-5-6-8-13(2)18-15(16-3)17-11-10-14-9-7-12-19-14;/h7,9,12-13H,4-6,8,10-11H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide has a molecular weight of 393.31 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111194871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).