1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide

C18H24FIN4O2 — CID 119160681

IUPAC1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1oc2ccc(F)cc2c1C)NC1CCC(=O)N(C)C1.I
InChIInChI=1S/C18H23FN4O2.HI/c1-11-14-8-12(19)4-6-15(14)25-16(11)9-21-18(20-2)22-13-5-7-17(24)23(3)10-13;/h4,6,8,13H,5,7,9-10H2,1-3H3,(H2,20,21,22);1H
InChIKeyPZSAKOGNTGVKHI-UHFFFAOYSA-N
MW474.32 g/mol
LogP2.78
Rot. Bonds3

About 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide

1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide (PubChem CID 119160681) has the molecular formula C18H24FIN4O2 and a molecular weight of 474.32 g/mol. Its IUPAC name is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
PubChem CID119160681
Molecular FormulaC18H24FIN4O2
Molecular Weight474.32 g/mol
Exact Mass474.09
IUPAC Name1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1oc2ccc(F)cc2c1C)NC1CCC(=O)N(C)C1.I
InChIInChI=1S/C18H23FN4O2.HI/c1-11-14-8-12(19)4-6-15(14)25-16(11)9-21-18(20-2)22-13-5-7-17(24)23(3)10-13;/h4,6,8,13H,5,7,9-10H2,1-3H3,(H2,20,21,22);1H
InChIKeyPZSAKOGNTGVKHI-UHFFFAOYSA-N
XLogP2.78
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 52.78
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-(1,1-dioxothiolan-3-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111143227
1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine
CID 110985784
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413760
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111260424
2-(cyclopropylmethylamino)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]acetamide
CID 119754065
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111277950
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215422
N-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385110
1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119156287
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644151
1-[(3,4-dimethoxyphenyl)methyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111200331
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409228

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide (CID 119160681) is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide is C/N=C(\NCc1oc2ccc(F)cc2c1C)NC1CCC(=O)N(C)C1.I.
What is the InChIKey of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The InChIKey is PZSAKOGNTGVKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2.HI/c1-11-14-8-12(19)4-6-15(14)25-16(11)9-21-18(20-2)22-13-5-7-17(24)23(3)10-13;/h4,6,8,13H,5,7,9-10H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide has a molecular weight of 474.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 119160681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).