1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C22H34IN3O3 — CID 111769882

IUPAC1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCc1ccco1.I
InChIInChI=1S/C22H33N3O3.HI/c1-3-4-15-27-16-6-13-23-22(24-14-12-21-7-5-17-28-21)25-18-19-8-10-20(26-2)11-9-19;/h5,7-11,17H,3-4,6,12-16,18H2,1-2H3,(H2,23,24,25);1H
InChIKeyACHSETJMBJOBDV-UHFFFAOYSA-N
MW515.44 g/mol
LogP4.39
Rot. Bonds13

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

1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111769882) has the molecular formula C22H34IN3O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111769882
Molecular FormulaC22H34IN3O3
Molecular Weight515.44 g/mol
Exact Mass515.16
IUPAC Name1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCc1ccco1.I
InChIInChI=1S/C22H33N3O3.HI/c1-3-4-15-27-16-6-13-23-22(24-14-12-21-7-5-17-28-21)25-18-19-8-10-20(26-2)11-9-19;/h5,7-11,17H,3-4,6,12-16,18H2,1-2H3,(H2,23,24,25);1H
InChIKeyACHSETJMBJOBDV-UHFFFAOYSA-N
XLogP4.39
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 54.39
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842084
1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842082
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111240850
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
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111769874
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111842172
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111842226
2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111753879
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-propylguanidine
CID 111541292
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111181726
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111842197

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111769882) is 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCc1ccco1.I.
What is the InChIKey of 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ACHSETJMBJOBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3.HI/c1-3-4-15-27-16-6-13-23-22(24-14-12-21-7-5-17-28-21)25-18-19-8-10-20(26-2)11-9-19;/h5,7-11,17H,3-4,6,12-16,18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 4.39, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111769882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).