1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide

C18H26IN3O — CID 111353749

IUPAC1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccco1)NCCc1cccc(C)c1.I
InChIInChI=1S/C18H25N3O.HI/c1-3-19-18(21-12-10-17-8-5-13-22-17)20-11-9-16-7-4-6-15(2)14-16;/h4-8,13-14H,3,9-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyVQVUWKSSPNTHBO-UHFFFAOYSA-N
MW427.33 g/mol
LogP3.55
Rot. Bonds7

About 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111353749) has the molecular formula C18H26IN3O and a molecular weight of 427.33 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111353749
Molecular FormulaC18H26IN3O
Molecular Weight427.33 g/mol
Exact Mass427.11
IUPAC Name1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccco1)NCCc1cccc(C)c1.I
InChIInChI=1S/C18H25N3O.HI/c1-3-19-18(21-12-10-17-8-5-13-22-17)20-11-9-16-7-4-6-15(2)14-16;/h4-8,13-14H,3,9-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyVQVUWKSSPNTHBO-UHFFFAOYSA-N
XLogP3.55
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111355286
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111354881
3-[2-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632567
2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111150037
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 111354784
1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111777402
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 111356537
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111355284
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111532000
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257486
1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110966487
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111178642

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (CID 111353749) is 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccco1)NCCc1cccc(C)c1.I.
What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is VQVUWKSSPNTHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O.HI/c1-3-19-18(21-12-10-17-8-5-13-22-17)20-11-9-16-7-4-6-15(2)14-16;/h4-8,13-14H,3,9-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 427.33 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111353749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).