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

C23H30FN5O2 — CID 111215945

IUPAC1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccc(F)cc2)CC1)NCc1ccccc1OC
InChIInChI=1S/C23H30FN5O2/c1-25-23(27-17-18-5-3-4-6-21(18)31-2)26-12-11-22(30)29-15-13-28(14-16-29)20-9-7-19(24)8-10-20/h3-10H,11-17H2,1-2H3,(H2,25,26,27)
InChIKeyMYXFZIPJESBWOI-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.24
Rot. Bonds7

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

1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111215945) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111215945
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC Name1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccc(F)cc2)CC1)NCc1ccccc1OC
InChIInChI=1S/C23H30FN5O2/c1-25-23(27-17-18-5-3-4-6-21(18)31-2)26-12-11-22(30)29-15-13-28(14-16-29)20-9-7-19(24)8-10-20/h3-10H,11-17H2,1-2H3,(H2,25,26,27)
InChIKeyMYXFZIPJESBWOI-UHFFFAOYSA-N
XLogP2.24
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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;hydroiodide
CID 111215944
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111339898
1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine
CID 111231401
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111266609
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217477
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-(thiophen-2-ylmethyl)guanidine
CID 111257831
1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine
CID 111149984
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]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111900339
1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide
CID 111149983
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405099

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (CID 111215945) is 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCCC(=O)N1CCN(c2ccc(F)cc2)CC1)NCc1ccccc1OC.
What is the InChIKey of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is MYXFZIPJESBWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-25-23(27-17-18-5-3-4-6-21(18)31-2)26-12-11-22(30)29-15-13-28(14-16-29)20-9-7-19(24)8-10-20/h3-10H,11-17H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 427.52 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111215945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).