3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C22H36FN5O — CID 109383396

IUPAC3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCCN1CCN(c2ccccc2F)CC1)N(C)CC1CCOC1
InChIInChI=1S/C22H36FN5O/c1-3-24-22(26(2)17-19-9-16-29-18-19)25-10-6-11-27-12-14-28(15-13-27)21-8-5-4-7-20(21)23/h4-5,7-8,19H,3,6,9-18H2,1-2H3,(H,24,25)
InChIKeyVOVAZYYNLYBYPR-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.27
Rot. Bonds8

About 3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine

3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109383396) has the molecular formula C22H36FN5O and a molecular weight of 405.56 g/mol. Its IUPAC name is 3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109383396
Molecular FormulaC22H36FN5O
Molecular Weight405.56 g/mol
Exact Mass405.29
IUPAC Name3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCCN1CCN(c2ccccc2F)CC1)N(C)CC1CCOC1
InChIInChI=1S/C22H36FN5O/c1-3-24-22(26(2)17-19-9-16-29-18-19)25-10-6-11-27-12-14-28(15-13-27)21-8-5-4-7-20(21)23/h4-5,7-8,19H,3,6,9-18H2,1-2H3,(H,24,25)
InChIKeyVOVAZYYNLYBYPR-UHFFFAOYSA-N
XLogP2.27
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386933
3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386932
3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381923
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109381993
3-ethyl-1-methyl-2-[4-(N-methylanilino)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384403
2-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385476
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109386916
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382760
2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384820
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382759
1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111762224

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109383396) is 3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CCCN1CCN(c2ccccc2F)CC1)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is VOVAZYYNLYBYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN5O/c1-3-24-22(26(2)17-19-9-16-29-18-19)25-10-6-11-27-12-14-28(15-13-27)21-8-5-4-7-20(21)23/h4-5,7-8,19H,3,6,9-18H2,1-2H3,(H,24,25).
What are the key properties of 3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 405.56 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109383396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).