1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C20H22FIN4O2 — CID 111362950

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1F)NCCN1C(=O)c2ccccc2C1=O.I
InChIInChI=1S/C20H21FN4O2.HI/c1-22-20(23-11-10-14-6-2-5-9-17(14)21)24-12-13-25-18(26)15-7-3-4-8-16(15)19(25)27;/h2-9H,10-13H2,1H3,(H2,22,23,24);1H
InChIKeyKVJPAZGQHAGVAK-UHFFFAOYSA-N
MW496.32 g/mol
LogP2.45
Rot. Bonds6

About 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111362950) has the molecular formula C20H22FIN4O2 and a molecular weight of 496.32 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111362950
Molecular FormulaC20H22FIN4O2
Molecular Weight496.32 g/mol
Exact Mass496.08
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1F)NCCN1C(=O)c2ccccc2C1=O.I
InChIInChI=1S/C20H21FN4O2.HI/c1-22-20(23-11-10-14-6-2-5-9-17(14)21)24-12-13-25-18(26)15-7-3-4-8-16(15)19(25)27;/h2-9H,10-13H2,1H3,(H2,22,23,24);1H
InChIKeyKVJPAZGQHAGVAK-UHFFFAOYSA-N
XLogP2.45
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.32
LogP ≤ 52.45
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362951
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 108875100
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111363030
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111831270
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
3-(1,3-dioxoisoindol-2-yl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 8636592
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111864667
1-[2-(2-fluorophenyl)ethyl]-2,3-dimethylguanidine
CID 110914261
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111361182
1-[2-(2-fluorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111362958
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851088
1-[2-(2-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111355633

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111362950) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccccc1F)NCCN1C(=O)c2ccccc2C1=O.I.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is KVJPAZGQHAGVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2.HI/c1-22-20(23-11-10-14-6-2-5-9-17(14)21)24-12-13-25-18(26)15-7-3-4-8-16(15)19(25)27;/h2-9H,10-13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 496.32 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111362950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).