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

C23H30FN5O2 — CID 111681140

IUPAC1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C23H30FN5O2/c1-18(31-21-10-6-7-19(24)15-21)16-26-23(25-2)27-17-22(30)29-13-11-28(12-14-29)20-8-4-3-5-9-20/h3-10,15,18H,11-14,16-17H2,1-2H3,(H2,25,26,27)
InChIKeyCUNIYHLSECHNOQ-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.11
Rot. Bonds7

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

1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111681140) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
PubChem CID111681140
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC Name1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C23H30FN5O2/c1-18(31-21-10-6-7-19(24)15-21)16-26-23(25-2)27-17-22(30)29-13-11-28(12-14-29)20-8-4-3-5-9-20/h3-10,15,18H,11-14,16-17H2,1-2H3,(H2,25,26,27)
InChIKeyCUNIYHLSECHNOQ-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
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-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111875949
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109475841
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-benzyl-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953222
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931
2-methyl-1-(3-methylbutan-2-yl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111001358
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide
CID 111228438
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682060
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 109387501
1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681328
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111681420

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (CID 111681140) is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is C/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is CUNIYHLSECHNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-18(31-21-10-6-7-19(24)15-21)16-26-23(25-2)27-17-22(30)29-13-11-28(12-14-29)20-8-4-3-5-9-20/h3-10,15,18H,11-14,16-17H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 427.52 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111681140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).