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

C21H26FN5O — CID 111875949

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)NCc1cccc(F)c1
InChIInChI=1S/C21H26FN5O/c1-23-21(24-15-17-6-5-7-18(22)14-17)25-16-20(28)27-12-10-26(11-13-27)19-8-3-2-4-9-19/h2-9,14H,10-13,15-16H2,1H3,(H2,23,24,25)
InChIKeyCXCDOYWZYJBNQC-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.84
Rot. Bonds5

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

1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111875949) has the molecular formula C21H26FN5O and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
PubChem CID111875949
Molecular FormulaC21H26FN5O
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)NCc1cccc(F)c1
InChIInChI=1S/C21H26FN5O/c1-23-21(24-15-17-6-5-7-18(22)14-17)25-16-20(28)27-12-10-26(11-13-27)19-8-3-2-4-9-19/h2-9,14H,10-13,15-16H2,1H3,(H2,23,24,25)
InChIKeyCXCDOYWZYJBNQC-UHFFFAOYSA-N
XLogP1.84
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.84
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-benzyl-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953222
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111876242
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111845326
N-[(3-fluorophenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962144
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111681140
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940523
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(3-phenylpropyl)guanidine
CID 111200102
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide
CID 111228438
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111900339
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172217
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111395525
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (CID 111875949) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is C/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)NCc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is CXCDOYWZYJBNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O/c1-23-21(24-15-17-6-5-7-18(22)14-17)25-16-20(28)27-12-10-26(11-13-27)19-8-3-2-4-9-19/h2-9,14H,10-13,15-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 383.47 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111875949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).