2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide

C19H33FIN5 — CID 111805373

IUPAC2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN1CCN(c2ccc(C/N=C(\N)NCCC(C)C)cc2F)CC1.I
InChIInChI=1S/C19H32FN5.HI/c1-4-24-9-11-25(12-10-24)18-6-5-16(13-17(18)20)14-23-19(21)22-8-7-15(2)3;/h5-6,13,15H,4,7-12,14H2,1-3H3,(H3,21,22,23);1H
InChIKeyQKJNTNOSFPGPRU-UHFFFAOYSA-N
MW477.41 g/mol
LogP3.04
Rot. Bonds7

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

2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111805373) has the molecular formula C19H33FIN5 and a molecular weight of 477.41 g/mol. Its IUPAC name is 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111805373
Molecular FormulaC19H33FIN5
Molecular Weight477.41 g/mol
Exact Mass477.18
IUPAC Name2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN1CCN(c2ccc(C/N=C(\N)NCCC(C)C)cc2F)CC1.I
InChIInChI=1S/C19H32FN5.HI/c1-4-24-9-11-25(12-10-24)18-6-5-16(13-17(18)20)14-23-19(21)22-8-7-15(2)3;/h5-6,13,15H,4,7-12,14H2,1-3H3,(H3,21,22,23);1H
InChIKeyQKJNTNOSFPGPRU-UHFFFAOYSA-N
XLogP3.04
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 53.04
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

2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide
CID 111805393
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111107704
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111805359
1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111805403
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979022
2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111038487
1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047218
2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111022749
2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111068313
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111761978
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204241
1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111762040

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide (CID 111805373) is 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide is CCN1CCN(c2ccc(C/N=C(\N)NCCC(C)C)cc2F)CC1.I.
What is the InChIKey of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is QKJNTNOSFPGPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FN5.HI/c1-4-24-9-11-25(12-10-24)18-6-5-16(13-17(18)20)14-23-19(21)22-8-7-15(2)3;/h5-6,13,15H,4,7-12,14H2,1-3H3,(H3,21,22,23);1H.
What are the key properties of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 477.41 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111805373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).