1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide

C19H28IN3O2 — CID 111356535

IUPAC1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCCCOc1cccc(CN/C(=N/C)NCCc2ccco2)c1.I
InChIInChI=1S/C19H27N3O2.HI/c1-3-4-12-24-18-8-5-7-16(14-18)15-22-19(20-2)21-11-10-17-9-6-13-23-17;/h5-9,13-14H,3-4,10-12,15H2,1-2H3,(H2,20,21,22);1H
InChIKeyJSUVIIIEFDPTOE-UHFFFAOYSA-N
MW457.36 g/mol
LogP3.98
Rot. Bonds9

About 1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111356535) has the molecular formula C19H28IN3O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111356535
Molecular FormulaC19H28IN3O2
Molecular Weight457.36 g/mol
Exact Mass457.12
IUPAC Name1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCCCOc1cccc(CN/C(=N/C)NCCc2ccco2)c1.I
InChIInChI=1S/C19H27N3O2.HI/c1-3-4-12-24-18-8-5-7-16(14-18)15-22-19(20-2)21-11-10-17-9-6-13-23-17;/h5-9,13-14H,3-4,10-12,15H2,1-2H3,(H2,20,21,22);1H
InChIKeyJSUVIIIEFDPTOE-UHFFFAOYSA-N
XLogP3.98
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111355106
1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354355
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111355284
1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893146
1-[2-(furan-2-yl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111355726
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111354117
1-[(3-butoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627161
1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472789
1-(3-butoxypropyl)-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111239098
1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111869309
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111398750
N-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111354021

Frequently Asked Questions

What is the IUPAC name of 1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111356535) is 1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is CCCCOc1cccc(CN/C(=N/C)NCCc2ccco2)c1.I.
What is the InChIKey of 1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is JSUVIIIEFDPTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.HI/c1-3-4-12-24-18-8-5-7-16(14-18)15-22-19(20-2)21-11-10-17-9-6-13-23-17;/h5-9,13-14H,3-4,10-12,15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111356535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).