1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

C23H40FIN6O — CID 111765418

IUPAC1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCN(c2ccccc2F)CC1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C23H39FN6O.HI/c1-23(2,30-15-17-31-18-16-30)19-27-22(25-3)26-9-6-10-28-11-13-29(14-12-28)21-8-5-4-7-20(21)24;/h4-5,7-8H,6,9-19H2,1-3H3,(H2,25,26,27);1H
InChIKeyMPVYCDZAZGYRIG-UHFFFAOYSA-N
MW562.52 g/mol
LogP2.23
Rot. Bonds8

About 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111765418) has the molecular formula C23H40FIN6O and a molecular weight of 562.52 g/mol. Its IUPAC name is 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111765418
Molecular FormulaC23H40FIN6O
Molecular Weight562.52 g/mol
Exact Mass562.23
IUPAC Name1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCN(c2ccccc2F)CC1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C23H39FN6O.HI/c1-23(2,30-15-17-31-18-16-30)19-27-22(25-3)26-9-6-10-28-11-13-29(14-12-28)21-8-5-4-7-20(21)24;/h4-5,7-8H,6,9-19H2,1-3H3,(H2,25,26,27);1H
InChIKeyMPVYCDZAZGYRIG-UHFFFAOYSA-N
XLogP2.23
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.52
LogP ≤ 52.23
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111314364
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315185
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315256
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111266075
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111766641
1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111762224
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314521
2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315553
1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111567419
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111762389
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylguanidine
CID 109428343
1-hexyl-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111161052

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111765418) is 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCCN1CCN(c2ccccc2F)CC1)NCC(C)(C)N1CCOCC1.I.
What is the InChIKey of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is MPVYCDZAZGYRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39FN6O.HI/c1-23(2,30-15-17-31-18-16-30)19-27-22(25-3)26-9-6-10-28-11-13-29(14-12-28)21-8-5-4-7-20(21)24;/h4-5,7-8H,6,9-19H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 562.52 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111765418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).