1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C22H32FIN6 — CID 110944191

IUPAC1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1.I
InChIInChI=1S/C22H31FN6.HI/c1-4-17(2)27-22(24-3)26-16-18-9-10-25-21(15-18)29-13-11-28(12-14-29)20-7-5-19(23)6-8-20;/h5-10,15,17H,4,11-14,16H2,1-3H3,(H2,24,26,27);1H
InChIKeyDGPLDRBGFYNILP-UHFFFAOYSA-N
MW526.44 g/mol
LogP3.63
Rot. Bonds6

About 1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 110944191) has the molecular formula C22H32FIN6 and a molecular weight of 526.44 g/mol. Its IUPAC name is 1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID110944191
Molecular FormulaC22H32FIN6
Molecular Weight526.44 g/mol
Exact Mass526.17
IUPAC Name1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1.I
InChIInChI=1S/C22H31FN6.HI/c1-4-17(2)27-22(24-3)26-16-18-9-10-25-21(15-18)29-13-11-28(12-14-29)20-7-5-19(23)6-8-20;/h5-10,15,17H,4,11-14,16H2,1-3H3,(H2,24,26,27);1H
InChIKeyDGPLDRBGFYNILP-UHFFFAOYSA-N
XLogP3.63
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 53.63
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

1-butan-2-yl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110946016
1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129280
1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111961046
1-cyclopentyl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine
CID 110990749
1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953504
1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611596
1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine
CID 111943949
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204012
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
2-methyl-1-(5-methylhexan-2-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111204567
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111877876
1-(2-ethylbutyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111891760

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 110944191) is 1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide is CCC(C)N/C(=N\C)NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1.I.
What is the InChIKey of 1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is DGPLDRBGFYNILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN6.HI/c1-4-17(2)27-22(24-3)26-16-18-9-10-25-21(15-18)29-13-11-28(12-14-29)20-7-5-19(23)6-8-20;/h5-10,15,17H,4,11-14,16H2,1-3H3,(H2,24,26,27);1H.
What are the key properties of 1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 526.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110944191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).