1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide

C19H33FIN5 — CID 111847282

IUPAC1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(C(C)CN/C(=N\C)NCc2ccc(C)c(F)c2)CC1.I
InChIInChI=1S/C19H32FN5.HI/c1-5-24-8-10-25(11-9-24)16(3)13-22-19(21-4)23-14-17-7-6-15(2)18(20)12-17;/h6-7,12,16H,5,8-11,13-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyKCQNADWQSSRYLD-UHFFFAOYSA-N
MW477.41 g/mol
LogP2.44
Rot. Bonds6

About 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111847282) has the molecular formula C19H33FIN5 and a molecular weight of 477.41 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111847282
Molecular FormulaC19H33FIN5
Molecular Weight477.41 g/mol
Exact Mass477.18
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(C(C)CN/C(=N\C)NCc2ccc(C)c(F)c2)CC1.I
InChIInChI=1S/C19H32FN5.HI/c1-5-24-8-10-25(11-9-24)16(3)13-22-19(21-4)23-14-17-7-6-15(2)18(20)12-17;/h6-7,12,16H,5,8-11,13-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyKCQNADWQSSRYLD-UHFFFAOYSA-N
XLogP2.44
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 52.44
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-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847307
1-[(4-chlorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111130710
1-[(2,5-difluorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111902966
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411430
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111761978
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111845489
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134096
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847123
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979148
1-[(2-chlorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111173947
1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111358067
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846496

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111847282) is 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide is CCN1CCN(C(C)CN/C(=N\C)NCc2ccc(C)c(F)c2)CC1.I.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is KCQNADWQSSRYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FN5.HI/c1-5-24-8-10-25(11-9-24)16(3)13-22-19(21-4)23-14-17-7-6-15(2)18(20)12-17;/h6-7,12,16H,5,8-11,13-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 477.41 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111847282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).