1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

C22H32FN7O — CID 111678364

IUPAC1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H32FN7O/c1-3-24-21(28-17-18(2)31-20-7-5-19(23)6-8-20)25-11-12-29-13-15-30(16-14-29)22-26-9-4-10-27-22/h4-10,18H,3,11-17H2,1-2H3,(H2,24,25,28)
InChIKeyQEWKUGGMEPDDDR-UHFFFAOYSA-N
MW429.54 g/mol
LogP1.76
Rot. Bonds9

About 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111678364) has the molecular formula C22H32FN7O and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
PubChem CID111678364
Molecular FormulaC22H32FN7O
Molecular Weight429.54 g/mol
Exact Mass429.27
IUPAC Name1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H32FN7O/c1-3-24-21(28-17-18(2)31-20-7-5-19(23)6-8-20)25-11-12-29-13-15-30(16-14-29)22-26-9-4-10-27-22/h4-10,18H,3,11-17H2,1-2H3,(H2,24,25,28)
InChIKeyQEWKUGGMEPDDDR-UHFFFAOYSA-N
XLogP1.76
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111684528
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111678614
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111233078
1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111686569
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111182162
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-propylguanidine
CID 111497477
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111503041
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 109411078
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111266580
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511915
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111684906
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111245153

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (CID 111678364) is 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is CCN/C(=N\CC(C)Oc1ccc(F)cc1)NCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is QEWKUGGMEPDDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN7O/c1-3-24-21(28-17-18(2)31-20-7-5-19(23)6-8-20)25-11-12-29-13-15-30(16-14-29)22-26-9-4-10-27-22/h4-10,18H,3,11-17H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 429.54 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111678364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).