1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide

C20H27FIN5O — CID 111277950

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1oc2ccc(F)cc2c1C.I
InChIInChI=1S/C20H26FN5O.HI/c1-13-10-14(2)26(25-13)9-5-8-23-20(22-4)24-12-19-15(3)17-11-16(21)6-7-18(17)27-19;/h6-7,10-11H,5,8-9,12H2,1-4H3,(H2,22,23,24);1H
InChIKeyQJTGSKNIARYISM-UHFFFAOYSA-N
MW499.37 g/mol
LogP4.07
Rot. Bonds6

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111277950) has the molecular formula C20H27FIN5O and a molecular weight of 499.37 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111277950
Molecular FormulaC20H27FIN5O
Molecular Weight499.37 g/mol
Exact Mass499.12
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1oc2ccc(F)cc2c1C.I
InChIInChI=1S/C20H26FN5O.HI/c1-13-10-14(2)26(25-13)9-5-8-23-20(22-4)24-12-19-15(3)17-11-16(21)6-7-18(17)27-19;/h6-7,10-11H,5,8-9,12H2,1-4H3,(H2,22,23,24);1H
InChIKeyQJTGSKNIARYISM-UHFFFAOYSA-N
XLogP4.07
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111965653
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide
CID 111280608
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350830
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111279884
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644151
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135944
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409228
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111278082
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215422
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111278789

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111277950) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCn1nc(C)cc1C)NCc1oc2ccc(F)cc2c1C.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is QJTGSKNIARYISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O.HI/c1-13-10-14(2)26(25-13)9-5-8-23-20(22-4)24-12-19-15(3)17-11-16(21)6-7-18(17)27-19;/h6-7,10-11H,5,8-9,12H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 499.37 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111277950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).