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

C22H31FIN5 — CID 111265584

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCN(C)CC2)cc1)NCc1ccccc1F.I
InChIInChI=1S/C22H30FN5.HI/c1-24-22(26-16-20-5-3-4-6-21(20)23)25-15-18-7-9-19(10-8-18)17-28-13-11-27(2)12-14-28;/h3-10H,11-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyYYRRNGLQNKKYPH-UHFFFAOYSA-N
MW511.43 g/mol
LogP3.06
Rot. Bonds6

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

1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111265584) has the molecular formula C22H31FIN5 and a molecular weight of 511.43 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111265584
Molecular FormulaC22H31FIN5
Molecular Weight511.43 g/mol
Exact Mass511.16
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCN(C)CC2)cc1)NCc1ccccc1F.I
InChIInChI=1S/C22H30FN5.HI/c1-24-22(26-16-20-5-3-4-6-21(20)23)25-15-18-7-9-19(10-8-18)17-28-13-11-27(2)12-14-28;/h3-10H,11-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyYYRRNGLQNKKYPH-UHFFFAOYSA-N
XLogP3.06
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-ethylphenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111636350
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111901729
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266646
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111215892
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111577118
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420161
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111131824
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199235
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111339085
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111795009
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111566840

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111265584) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(CN2CCN(C)CC2)cc1)NCc1ccccc1F.I.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YYRRNGLQNKKYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5.HI/c1-24-22(26-16-20-5-3-4-6-21(20)23)25-15-18-7-9-19(10-8-18)17-28-13-11-27(2)12-14-28;/h3-10H,11-17H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 511.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111265584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).