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

C23H38FN5O2 — CID 111642448

IUPAC1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H38FN5O2/c1-25-23(26-9-2-16-31-19-20-7-17-30-18-8-20)27-10-11-28-12-14-29(15-13-28)22-5-3-21(24)4-6-22/h3-6,20H,2,7-19H2,1H3,(H2,25,26,27)
InChIKeyIWTIFRZTEOWFJZ-UHFFFAOYSA-N
MW435.59 g/mol
LogP1.95
Rot. Bonds10

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

1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111642448) has the molecular formula C23H38FN5O2 and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111642448
Molecular FormulaC23H38FN5O2
Molecular Weight435.59 g/mol
Exact Mass435.30
IUPAC Name1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H38FN5O2/c1-25-23(26-9-2-16-31-19-20-7-17-30-18-8-20)27-10-11-28-12-14-29(15-13-28)22-5-3-21(24)4-6-22/h3-6,20H,2,7-19H2,1H3,(H2,25,26,27)
InChIKeyIWTIFRZTEOWFJZ-UHFFFAOYSA-N
XLogP1.95
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408476
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644525
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644896
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644159
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644144
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111648364
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643263
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111987520
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645729
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409489
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111392187
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111311912

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111642448) is 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is IWTIFRZTEOWFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FN5O2/c1-25-23(26-9-2-16-31-19-20-7-17-30-18-8-20)27-10-11-28-12-14-29(15-13-28)22-5-3-21(24)4-6-22/h3-6,20H,2,7-19H2,1H3,(H2,25,26,27).
What are the key properties of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 435.59 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111642448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).