1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

C20H28IN3O3 — CID 110058379

IUPAC1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\NCCc1ccco1)Nc1ccc(OC)c(OCC)c1.I
InChIInChI=1S/C20H27N3O3.HI/c1-5-25-19-13-16(8-9-18(19)24-4)23-20(22-14-15(2)3)21-11-10-17-7-6-12-26-17;/h6-9,12-13H,2,5,10-11,14H2,1,3-4H3,(H2,21,22,23);1H
InChIKeyWKTVPSYQQBXRKC-UHFFFAOYSA-N
MW485.37 g/mol
LogP4.48
Rot. Bonds9

About 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 110058379) has the molecular formula C20H28IN3O3 and a molecular weight of 485.37 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID110058379
Molecular FormulaC20H28IN3O3
Molecular Weight485.37 g/mol
Exact Mass485.12
IUPAC Name1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\NCCc1ccco1)Nc1ccc(OC)c(OCC)c1.I
InChIInChI=1S/C20H27N3O3.HI/c1-5-25-19-13-16(8-9-18(19)24-4)23-20(22-14-15(2)3)21-11-10-17-7-6-12-26-17;/h6-9,12-13H,2,5,10-11,14H2,1,3-4H3,(H2,21,22,23);1H
InChIKeyWKTVPSYQQBXRKC-UHFFFAOYSA-N
XLogP4.48
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 54.48
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 110058334
1-(3-ethoxy-4-methoxyphenyl)-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 136727116
1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine
CID 110058390
1-[2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylprop-2-enyl)guanidine
CID 110057216
1-(4-ethoxy-3-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110058410
1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111718459
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110991950
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111146165
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111353481
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019156
3-ethoxy-N-[4-(furan-2-yl)butan-2-yl]-4-methoxyaniline
CID 43729965

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 110058379) is 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\NCCc1ccco1)Nc1ccc(OC)c(OCC)c1.I.
What is the InChIKey of 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is WKTVPSYQQBXRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3.HI/c1-5-25-19-13-16(8-9-18(19)24-4)23-20(22-14-15(2)3)21-11-10-17-7-6-12-26-17;/h6-9,12-13H,2,5,10-11,14H2,1,3-4H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 485.37 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 110058379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).