2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide

C21H30FIN6 — CID 111061824

IUPAC2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1.I
InChIInChI=1S/C21H29FN6.HI/c1-16(2)14-25-21(23)26-15-17-7-8-24-20(13-17)28-11-9-27(10-12-28)19-5-3-18(22)4-6-19;/h3-8,13,16H,9-12,14-15H2,1-2H3,(H3,23,25,26);1H
InChIKeyXNAFOKAMVYQIGC-UHFFFAOYSA-N
MW512.42 g/mol
LogP3.23
Rot. Bonds6

About 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide

2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111061824) has the molecular formula C21H30FIN6 and a molecular weight of 512.42 g/mol. Its IUPAC name is 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111061824
Molecular FormulaC21H30FIN6
Molecular Weight512.42 g/mol
Exact Mass512.16
IUPAC Name2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1.I
InChIInChI=1S/C21H29FN6.HI/c1-16(2)14-25-21(23)26-15-17-7-8-24-20(13-17)28-11-9-27(10-12-28)19-5-3-18(22)4-6-19;/h3-8,13,16H,9-12,14-15H2,1-2H3,(H3,23,25,26);1H
InChIKeyXNAFOKAMVYQIGC-UHFFFAOYSA-N
XLogP3.23
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-propylguanidine
CID 111061819
2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111061859
2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111061863
1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111061822
1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine
CID 111061843
4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111041454
N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111061860
N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955704
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methylpropyl)pyridine-4-carboxamide
CID 109165662
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-propan-2-ylguanidine
CID 111049026
1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607112
1-ethyl-3-(2-methylpropyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111178011

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide (CID 111061824) is 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide is CC(C)CN/C(N)=N/Cc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1.I.
What is the InChIKey of 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is XNAFOKAMVYQIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6.HI/c1-16(2)14-25-21(23)26-15-17-7-8-24-20(13-17)28-11-9-27(10-12-28)19-5-3-18(22)4-6-19;/h3-8,13,16H,9-12,14-15H2,1-2H3,(H3,23,25,26);1H.
What are the key properties of 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 512.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111061824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).