1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

C24H36FIN6 — CID 111625671

IUPAC1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C24H35FN6.HI/c1-5-26-23(29-18-24(2,3)20-7-6-8-21(25)16-20)28-17-19-9-10-27-22(15-19)31-13-11-30(4)12-14-31;/h6-10,15-16H,5,11-14,17-18H2,1-4H3,(H2,26,28,29);1H
InChIKeyNRIIXAXYDBOGLK-UHFFFAOYSA-N
MW554.50 g/mol
LogP3.62
Rot. Bonds7

About 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111625671) has the molecular formula C24H36FIN6 and a molecular weight of 554.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111625671
Molecular FormulaC24H36FIN6
Molecular Weight554.50 g/mol
Exact Mass554.20
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C24H35FN6.HI/c1-5-26-23(29-18-24(2,3)20-7-6-8-21(25)16-20)28-17-19-9-10-27-22(15-19)31-13-11-30(4)12-14-31;/h6-10,15-16H,5,11-14,17-18H2,1-4H3,(H2,26,28,29);1H
InChIKeyNRIIXAXYDBOGLK-UHFFFAOYSA-N
XLogP3.62
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.50
LogP ≤ 53.62
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-ethyl-2-[(3-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111877610
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111611872
1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607112
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111625259
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111662072
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690930
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111678770
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111625301
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609451
1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111948740
N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111625559
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624990

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111625671) is 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCC(C)(C)c1cccc(F)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is NRIIXAXYDBOGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN6.HI/c1-5-26-23(29-18-24(2,3)20-7-6-8-21(25)16-20)28-17-19-9-10-27-22(15-19)31-13-11-30(4)12-14-31;/h6-10,15-16H,5,11-14,17-18H2,1-4H3,(H2,26,28,29);1H.
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 554.50 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111625671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).