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

C22H31N3O3 — CID 110051032

IUPAC1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine
SMILESCOc1ccc(C/N=C(/NCCc2ccco2)NCCC2CCCCO2)cc1
InChIInChI=1S/C22H31N3O3/c1-26-19-9-7-18(8-10-19)17-25-22(24-14-12-21-6-4-16-28-21)23-13-11-20-5-2-3-15-27-20/h4,6-10,16,20H,2-3,5,11-15,17H2,1H3,(H2,23,24,25)
InChIKeyHRGKDKBOVGBWIH-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.53
Rot. Bonds9

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

1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine (PubChem CID 110051032) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine
PubChem CID110051032
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine
SMILESCOc1ccc(C/N=C(/NCCc2ccco2)NCCC2CCCCO2)cc1
InChIInChI=1S/C22H31N3O3/c1-26-19-9-7-18(8-10-19)17-25-22(24-14-12-21-6-4-16-28-21)23-13-11-20-5-2-3-15-27-20/h4,6-10,16,20H,2-3,5,11-15,17H2,1H3,(H2,23,24,25)
InChIKeyHRGKDKBOVGBWIH-UHFFFAOYSA-N
XLogP3.53
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111842172
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
CID 110050428
1-[2-(furan-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]-2-propylguanidine;hydroiodide
CID 110051773
1-[2-(furan-2-yl)ethyl]-3-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111491358
1-[2-(furan-2-yl)ethyl]-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111768977
2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110051675
1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842082
1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842084
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 111842345
1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine
CID 110051520
1-[2-(furan-2-yl)ethyl]-3-[3-(oxan-2-yl)propyl]-2-propylguanidine
CID 110051880
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111769882

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine (CID 110051032) is 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine is COc1ccc(C/N=C(/NCCc2ccco2)NCCC2CCCCO2)cc1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine?
The InChIKey is HRGKDKBOVGBWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-26-19-9-7-18(8-10-19)17-25-22(24-14-12-21-6-4-16-28-21)23-13-11-20-5-2-3-15-27-20/h4,6-10,16,20H,2-3,5,11-15,17H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine has a molecular weight of 385.51 g/mol, XLogP of 3.53, 9 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-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine is sourced from PubChem (CID 110051032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).