1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine

C22H27F2N5O — CID 111231401

IUPAC1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccc(F)cc2)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C22H27F2N5O/c1-25-22(27-16-17-2-4-18(23)5-3-17)26-11-10-21(30)29-14-12-28(13-15-29)20-8-6-19(24)7-9-20/h2-9H,10-16H2,1H3,(H2,25,26,27)
InChIKeyJZEITJFCPMVOQP-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.37
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine

1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine (PubChem CID 111231401) has the molecular formula C22H27F2N5O and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine
PubChem CID111231401
Molecular FormulaC22H27F2N5O
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccc(F)cc2)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C22H27F2N5O/c1-25-22(27-16-17-2-4-18(23)5-3-17)26-11-10-21(30)29-14-12-28(13-15-29)20-8-6-19(24)7-9-20/h2-9H,10-16H2,1H3,(H2,25,26,27)
InChIKeyJZEITJFCPMVOQP-UHFFFAOYSA-N
XLogP2.37
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.37
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]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243803
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111900339
1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine
CID 111149984
1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide
CID 111149983
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111233422
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257831
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169577
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215945
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111233384
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-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111072408

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine (CID 111231401) is 1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine is C/N=C(/NCCC(=O)N1CCN(c2ccc(F)cc2)CC1)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine?
The InChIKey is JZEITJFCPMVOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O/c1-25-22(27-16-17-2-4-18(23)5-3-17)26-11-10-21(30)29-14-12-28(13-15-29)20-8-6-19(24)7-9-20/h2-9H,10-16H2,1H3,(H2,25,26,27).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine?
1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine has a molecular weight of 415.49 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine is sourced from PubChem (CID 111231401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).