1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

C21H34FN5O3 — CID 111405099

IUPAC1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H34FN5O3/c1-23-21(24-9-3-15-30-17-16-29-2)25-10-8-20(28)27-13-11-26(12-14-27)19-6-4-18(22)5-7-19/h4-7H,3,8-17H2,1-2H3,(H2,23,24,25)
InChIKeyIOQQKXLMCTVEIN-UHFFFAOYSA-N
MW423.53 g/mol
LogP1.08
Rot. Bonds11

About 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (PubChem CID 111405099) has the molecular formula C21H34FN5O3 and a molecular weight of 423.53 g/mol. Its IUPAC name is 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
PubChem CID111405099
Molecular FormulaC21H34FN5O3
Molecular Weight423.53 g/mol
Exact Mass423.26
IUPAC Name1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H34FN5O3/c1-23-21(24-9-3-15-30-17-16-29-2)25-10-8-20(28)27-13-11-26(12-14-27)19-6-4-18(22)5-7-19/h4-7H,3,8-17H2,1-2H3,(H2,23,24,25)
InChIKeyIOQQKXLMCTVEIN-UHFFFAOYSA-N
XLogP1.08
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 51.08
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'}

Analyze 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine
CID 111149984
1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide
CID 111149983
1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine
CID 111231401
1-(2-methoxyethyl)-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110940839
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]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215945
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215944
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-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111072408
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313726
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257831
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111900339

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (CID 111405099) is 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCCOC)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The InChIKey is IOQQKXLMCTVEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5O3/c1-23-21(24-9-3-15-30-17-16-29-2)25-10-8-20(28)27-13-11-26(12-14-27)19-6-4-18(22)5-7-19/h4-7H,3,8-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine has a molecular weight of 423.53 g/mol, XLogP of 1.08, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111405099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).