1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide

C19H31FIN5O — CID 111149983

IUPAC1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C19H30FN5O.HI/c1-3-4-10-22-19(21-2)23-11-9-18(26)25-14-12-24(13-15-25)17-7-5-16(20)6-8-17;/h5-8H,3-4,9-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyLZTOFERYYFCGBB-UHFFFAOYSA-N
MW491.39 g/mol
LogP2.45
Rot. Bonds7

About 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide

1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide (PubChem CID 111149983) has the molecular formula C19H31FIN5O and a molecular weight of 491.39 g/mol. Its IUPAC name is 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide
PubChem CID111149983
Molecular FormulaC19H31FIN5O
Molecular Weight491.39 g/mol
Exact Mass491.16
IUPAC Name1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C19H30FN5O.HI/c1-3-4-10-22-19(21-2)23-11-9-18(26)25-14-12-24(13-15-25)17-7-5-16(20)6-8-17;/h5-8H,3-4,9-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyLZTOFERYYFCGBB-UHFFFAOYSA-N
XLogP2.45
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine
CID 111149984
1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine
CID 111231401
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405099
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111072408
1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide
CID 111158514
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]-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;hydroiodide
CID 111215944
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]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215945
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-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide (CID 111149983) is 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide is CCCCN/C(=N\C)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide?
The InChIKey is LZTOFERYYFCGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5O.HI/c1-3-4-10-22-19(21-2)23-11-9-18(26)25-14-12-24(13-15-25)17-7-5-16(20)6-8-17;/h5-8H,3-4,9-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide?
1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide has a molecular weight of 491.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111149983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).