1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C19H22FIN4O — CID 110968359

IUPAC1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCc1oc2ccc(F)cc2c1C.I
InChIInChI=1S/C19H21FN4O.HI/c1-3-21-19(23-11-15-6-4-5-9-22-15)24-12-18-13(2)16-10-14(20)7-8-17(16)25-18;/h4-10H,3,11-12H2,1-2H3,(H2,21,23,24);1H
InChIKeyPGQJIXJLVPSTNV-UHFFFAOYSA-N
MW468.31 g/mol
LogP4.15
Rot. Bonds5

About 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110968359) has the molecular formula C19H22FIN4O and a molecular weight of 468.31 g/mol. Its IUPAC name is 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110968359
Molecular FormulaC19H22FIN4O
Molecular Weight468.31 g/mol
Exact Mass468.08
IUPAC Name1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCc1oc2ccc(F)cc2c1C.I
InChIInChI=1S/C19H21FN4O.HI/c1-3-21-19(23-11-15-6-4-5-9-22-15)24-12-18-13(2)16-10-14(20)7-8-17(16)25-18;/h4-10H,3,11-12H2,1-2H3,(H2,21,23,24);1H
InChIKeyPGQJIXJLVPSTNV-UHFFFAOYSA-N
XLogP4.15
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 54.15
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-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952351
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111602489
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603439
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine
CID 110980417
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111965389
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615717
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111344623
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603014
1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111758864
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626880
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110971241
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111595517

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110968359) is 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCc1oc2ccc(F)cc2c1C.I.
What is the InChIKey of 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PGQJIXJLVPSTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O.HI/c1-3-21-19(23-11-15-6-4-5-9-22-15)24-12-18-13(2)16-10-14(20)7-8-17(16)25-18;/h4-10H,3,11-12H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 468.31 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110968359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).