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

C19H33FIN5 — CID 111285018

IUPAC3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C19H32FN5.HI/c1-5-21-19(24(4)15-17-7-6-8-18(20)13-17)22-14-16(2)25-11-9-23(3)10-12-25;/h6-8,13,16H,5,9-12,14-15H2,1-4H3,(H,21,22);1H
InChIKeyQUHGOOOTJLMRRB-UHFFFAOYSA-N
MW477.41 g/mol
LogP2.48
Rot. Bonds6

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

3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111285018) has the molecular formula C19H33FIN5 and a molecular weight of 477.41 g/mol. Its IUPAC name is 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111285018
Molecular FormulaC19H33FIN5
Molecular Weight477.41 g/mol
Exact Mass477.18
IUPAC Name3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C19H32FN5.HI/c1-5-21-19(24(4)15-17-7-6-8-18(20)13-17)22-14-16(2)25-11-9-23(3)10-12-25;/h6-8,13,16H,5,9-12,14-15H2,1-4H3,(H,21,22);1H
InChIKeyQUHGOOOTJLMRRB-UHFFFAOYSA-N
XLogP2.48
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
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

3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111286179
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111286076
3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111298857
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine
CID 111305303
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111286130
3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111306749
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111286219
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111305903
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111286184
1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111160214
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-prop-2-enylguanidine;hydroiodide
CID 111285056
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111286486

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111285018) is 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCN(C)CC1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is QUHGOOOTJLMRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FN5.HI/c1-5-21-19(24(4)15-17-7-6-8-18(20)13-17)22-14-16(2)25-11-9-23(3)10-12-25;/h6-8,13,16H,5,9-12,14-15H2,1-4H3,(H,21,22);1H.
What are the key properties of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 477.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111285018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).