1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine

C22H28FN5O — CID 111266609

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccccc2)CC1)NCc1ccccc1F
InChIInChI=1S/C22H28FN5O/c1-24-22(26-17-18-7-5-6-10-20(18)23)25-12-11-21(29)28-15-13-27(14-16-28)19-8-3-2-4-9-19/h2-10H,11-17H2,1H3,(H2,24,25,26)
InChIKeyYVBVEVKUULBUNC-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.23
Rot. Bonds6

About 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine

1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111266609) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111266609
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccccc2)CC1)NCc1ccccc1F
InChIInChI=1S/C22H28FN5O/c1-24-22(26-17-18-7-5-6-10-20(18)23)25-12-11-21(29)28-15-13-27(14-16-28)19-8-3-2-4-9-19/h2-10H,11-17H2,1H3,(H2,24,25,26)
InChIKeyYVBVEVKUULBUNC-UHFFFAOYSA-N
XLogP2.23
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.23
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'}

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Related Compounds

1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215945
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215944
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111876242
1-(2-methoxyethyl)-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110940839
1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine
CID 111231401
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111897643
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111339898
2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981322
2-methyl-1-(2-methylcyclopropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111961272
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243803
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325373
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257831

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 111266609) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is C/N=C(/NCCC(=O)N1CCN(c2ccccc2)CC1)NCc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is YVBVEVKUULBUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-24-22(26-17-18-7-5-6-10-20(18)23)25-12-11-21(29)28-15-13-27(14-16-28)19-8-3-2-4-9-19/h2-10H,11-17H2,1H3,(H2,24,25,26).
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 397.50 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111266609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).