1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide

C22H29FIN5O — CID 111845326

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)NCc1ccc(C)c(F)c1.I
InChIInChI=1S/C22H28FN5O.HI/c1-17-8-9-18(14-20(17)23)15-25-22(24-2)26-16-21(29)28-12-10-27(11-13-28)19-6-4-3-5-7-19;/h3-9,14H,10-13,15-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyVGKNPIZZLRQUHW-UHFFFAOYSA-N
MW525.41 g/mol
LogP2.77
Rot. Bonds5

About 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide

1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111845326) has the molecular formula C22H29FIN5O and a molecular weight of 525.41 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111845326
Molecular FormulaC22H29FIN5O
Molecular Weight525.41 g/mol
Exact Mass525.14
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)NCc1ccc(C)c(F)c1.I
InChIInChI=1S/C22H28FN5O.HI/c1-17-8-9-18(14-20(17)23)15-25-22(24-2)26-16-21(29)28-12-10-27(11-13-28)19-6-4-3-5-7-19;/h3-9,14H,10-13,15-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyVGKNPIZZLRQUHW-UHFFFAOYSA-N
XLogP2.77
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.41
LogP ≤ 52.77
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-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111875949
1-benzyl-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953222
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide
CID 111228438
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111876242
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940523
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111845287
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111845224
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(3-phenylpropyl)guanidine
CID 111200102
2-methyl-1-(3-methylbutan-2-yl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111001358
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846496
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide
CID 111846404
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111266609

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111845326) is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)NCc1ccc(C)c(F)c1.I.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is VGKNPIZZLRQUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O.HI/c1-17-8-9-18(14-20(17)23)15-25-22(24-2)26-16-21(29)28-12-10-27(11-13-28)19-6-4-3-5-7-19;/h3-9,14H,10-13,15-16H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 525.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111845326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).