1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine

C22H31N3O4 — CID 110058390

IUPAC1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine
SMILESCCOc1cc(N/C(=N/CC2CCCCO2)NCCc2ccco2)ccc1OC
InChIInChI=1S/C22H31N3O4/c1-3-27-21-15-17(9-10-20(21)26-2)25-22(23-12-11-18-8-6-14-28-18)24-16-19-7-4-5-13-29-19/h6,8-10,14-15,19H,3-5,7,11-13,16H2,1-2H3,(H2,23,24,25)
InChIKeySOSAUPBQWGXMDB-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.86
Rot. Bonds9

About 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine

1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine (PubChem CID 110058390) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine
PubChem CID110058390
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine
SMILESCCOc1cc(N/C(=N/CC2CCCCO2)NCCc2ccco2)ccc1OC
InChIInChI=1S/C22H31N3O4/c1-3-27-21-15-17(9-10-20(21)26-2)25-22(23-12-11-18-8-6-14-28-18)24-16-19-7-4-5-13-29-19/h6,8-10,14-15,19H,3-5,7,11-13,16H2,1-2H3,(H2,23,24,25)
InChIKeySOSAUPBQWGXMDB-UHFFFAOYSA-N
XLogP3.86
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110058379
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 111842135
2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 110058334
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
CID 110050428
1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651785
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491741
1-(4-ethoxy-3-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110058410
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111494562
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(4-propan-2-yloxycyclohexyl)guanidine;hydroiodide
CID 110060761
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-pentylguanidine
CID 111538242
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111751463

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine?
The IUPAC name of 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine (CID 110058390) is 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine is CCOc1cc(N/C(=N/CC2CCCCO2)NCCc2ccco2)ccc1OC.
What is the InChIKey of 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine?
The InChIKey is SOSAUPBQWGXMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-3-27-21-15-17(9-10-20(21)26-2)25-22(23-12-11-18-8-6-14-28-18)24-16-19-7-4-5-13-29-19/h6,8-10,14-15,19H,3-5,7,11-13,16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine?
1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine has a molecular weight of 401.51 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine is sourced from PubChem (CID 110058390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).