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

C19H24IN3O2 — CID 111603544

IUPAC1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCCc1ccco1.I
InChIInChI=1S/C19H23N3O2.HI/c1-3-20-19(21-11-10-15-7-6-12-23-15)22-13-18-14(2)16-8-4-5-9-17(16)24-18;/h4-9,12H,3,10-11,13H2,1-2H3,(H2,20,21,22);1H
InChIKeyZVUWXGNRFLHWPY-UHFFFAOYSA-N
MW453.32 g/mol
LogP4.25
Rot. Bonds6

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

1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111603544) has the molecular formula C19H24IN3O2 and a molecular weight of 453.32 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
PubChem CID111603544
Molecular FormulaC19H24IN3O2
Molecular Weight453.32 g/mol
Exact Mass453.09
IUPAC Name1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCCc1ccco1.I
InChIInChI=1S/C19H23N3O2.HI/c1-3-20-19(21-11-10-15-7-6-12-23-15)22-13-18-14(2)16-8-4-5-9-17(16)24-18;/h4-9,12H,3,10-11,13H2,1-2H3,(H2,20,21,22);1H
InChIKeyZVUWXGNRFLHWPY-UHFFFAOYSA-N
XLogP4.25
TPSA62.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-2-hydroxyethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111985683
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111602489
N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111603446
N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111603726
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111603667
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111981584
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111602495
1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602513
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111602947
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111603187
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111603751
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111355286

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide (CID 111603544) is 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1oc2ccccc2c1C)NCCc1ccco1.I.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZVUWXGNRFLHWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.HI/c1-3-20-19(21-11-10-15-7-6-12-23-15)22-13-18-14(2)16-8-4-5-9-17(16)24-18;/h4-9,12H,3,10-11,13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 453.32 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111603544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).