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

C19H33FIN5 — CID 111230562

IUPAC1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1)NCC(C)CN1CCN(C)CC1.I
InChIInChI=1S/C19H32FN5.HI/c1-16(15-25-12-10-24(3)11-13-25)14-23-19(21-2)22-9-8-17-4-6-18(20)7-5-17;/h4-7,16H,8-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyXFTFEGOZTJQRMZ-UHFFFAOYSA-N
MW477.41 g/mol
LogP2.03
Rot. Bonds7

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

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111230562) has the molecular formula C19H33FIN5 and a molecular weight of 477.41 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111230562
Molecular FormulaC19H33FIN5
Molecular Weight477.41 g/mol
Exact Mass477.18
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1)NCC(C)CN1CCN(C)CC1.I
InChIInChI=1S/C19H32FN5.HI/c1-16(15-25-12-10-24(3)11-13-25)14-23-19(21-2)22-9-8-17-4-6-18(20)7-5-17;/h4-7,16H,8-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyXFTFEGOZTJQRMZ-UHFFFAOYSA-N
XLogP2.03
TPSA42.90 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 ≤ 52.03
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-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229595
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111892147
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111215020
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111563647
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-phenylethyl)guanidine
CID 111134003
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474054
1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356839
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417474
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111569352
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111229104
1-[3-(azepan-1-yl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111228860
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111228745

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111230562) is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(F)cc1)NCC(C)CN1CCN(C)CC1.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is XFTFEGOZTJQRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FN5.HI/c1-16(15-25-12-10-24(3)11-13-25)14-23-19(21-2)22-9-8-17-4-6-18(20)7-5-17;/h4-7,16H,8-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 477.41 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111230562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).