1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine

C20H33N3O2 — CID 111842356

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine
SMILESCCOCCCC/N=C(\NCCc1ccco1)NC1CC2CCC1C2
InChIInChI=1S/C20H33N3O2/c1-2-24-12-4-3-10-21-20(22-11-9-18-6-5-13-25-18)23-19-15-16-7-8-17(19)14-16/h5-6,13,16-17,19H,2-4,7-12,14-15H2,1H3,(H2,21,22,23)
InChIKeyYIHRIBRZQFOOPN-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.36
Rot. Bonds10

About 1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine

1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine (PubChem CID 111842356) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine
PubChem CID111842356
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine
SMILESCCOCCCC/N=C(\NCCc1ccco1)NC1CC2CCC1C2
InChIInChI=1S/C20H33N3O2/c1-2-24-12-4-3-10-21-20(22-11-9-18-6-5-13-25-18)23-19-15-16-7-8-17(19)14-16/h5-6,13,16-17,19H,2-4,7-12,14-15H2,1H3,(H2,21,22,23)
InChIKeyYIHRIBRZQFOOPN-UHFFFAOYSA-N
XLogP3.36
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butyl-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354955
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)guanidine;hydroiodide
CID 111355367
ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate
CID 110054966
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002246
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-methylbutyl)guanidine
CID 110978803
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide
CID 110061449
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide
CID 110060307
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111907388
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111355559
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide
CID 110054479
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340273
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236678

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine (CID 111842356) is 1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine is CCOCCCC/N=C(\NCCc1ccco1)NC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine?
The InChIKey is YIHRIBRZQFOOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-2-24-12-4-3-10-21-20(22-11-9-18-6-5-13-25-18)23-19-15-16-7-8-17(19)14-16/h5-6,13,16-17,19H,2-4,7-12,14-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine?
1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine has a molecular weight of 347.50 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine is sourced from PubChem (CID 111842356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).