1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine

C18H31N3O3 — CID 110058984

IUPAC1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine
SMILESCC(C)C/N=C(\NCCCOC1CCOC1)NCCc1ccco1
InChIInChI=1S/C18H31N3O3/c1-15(2)13-21-18(20-9-6-16-5-3-10-23-16)19-8-4-11-24-17-7-12-22-14-17/h3,5,10,15,17H,4,6-9,11-14H2,1-2H3,(H2,19,20,21)
InChIKeyDHKCIYVPSUTBQP-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.21
Rot. Bonds10

About 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine

1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine (PubChem CID 110058984) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine
PubChem CID110058984
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine
SMILESCC(C)C/N=C(\NCCCOC1CCOC1)NCCc1ccco1
InChIInChI=1S/C18H31N3O3/c1-15(2)13-21-18(20-9-6-16-5-3-10-23-16)19-8-4-11-24-17-7-12-22-14-17/h3,5,10,15,17H,4,6-9,11-14H2,1-2H3,(H2,19,20,21)
InChIKeyDHKCIYVPSUTBQP-UHFFFAOYSA-N
XLogP2.21
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(furan-2-yl)ethyl]-3-[3-(oxolan-3-yloxy)propyl]-2-propylguanidine;hydroiodide
CID 110058995
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide
CID 110059027
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]guanidine
CID 110058982
1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110059001
1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111777415
N-(furan-2-ylmethyl)-3-(oxolan-3-yloxy)propan-1-amine
CID 115690981
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111353432
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109385768
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111777355
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111540305
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide
CID 110052427
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide
CID 110058293

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine (CID 110058984) is 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine is CC(C)C/N=C(\NCCCOC1CCOC1)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine?
The InChIKey is DHKCIYVPSUTBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-15(2)13-21-18(20-9-6-16-5-3-10-23-16)19-8-4-11-24-17-7-12-22-14-17/h3,5,10,15,17H,4,6-9,11-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine has a molecular weight of 337.46 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine is sourced from PubChem (CID 110058984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).