1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C21H30FIN6 — CID 111232712

IUPAC1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(c2ccc(CN/C(=N/C)NCc3ccc(F)cc3)cn2)CC1.I
InChIInChI=1S/C21H29FN6.HI/c1-3-27-10-12-28(13-11-27)20-9-6-18(15-24-20)16-26-21(23-2)25-14-17-4-7-19(22)8-5-17;/h4-9,15H,3,10-14,16H2,1-2H3,(H2,23,25,26);1H
InChIKeyVCLUVGJTWPJALL-UHFFFAOYSA-N
MW512.42 g/mol
LogP2.85
Rot. Bonds6

About 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111232712) has the molecular formula C21H30FIN6 and a molecular weight of 512.42 g/mol. Its IUPAC name is 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111232712
Molecular FormulaC21H30FIN6
Molecular Weight512.42 g/mol
Exact Mass512.16
IUPAC Name1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(c2ccc(CN/C(=N/C)NCc3ccc(F)cc3)cn2)CC1.I
InChIInChI=1S/C21H29FN6.HI/c1-3-27-10-12-28(13-11-27)20-9-6-18(15-24-20)16-26-21(23-2)25-14-17-4-7-19(22)8-5-17;/h4-9,15H,3,10-14,16H2,1-2H3,(H2,23,25,26);1H
InChIKeyVCLUVGJTWPJALL-UHFFFAOYSA-N
XLogP2.85
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 52.85
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-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000568
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259372
1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111649649
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321045
1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111718783
1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111576404
1-benzyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110954761
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111640487
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411252
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111568819
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461201
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111154644

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111232712) is 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is CCN1CCN(c2ccc(CN/C(=N/C)NCc3ccc(F)cc3)cn2)CC1.I.
What is the InChIKey of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is VCLUVGJTWPJALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6.HI/c1-3-27-10-12-28(13-11-27)20-9-6-18(15-24-20)16-26-21(23-2)25-14-17-4-7-19(22)8-5-17;/h4-9,15H,3,10-14,16H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 512.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111232712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).