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

C20H35FIN5 — CID 111396532

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1)NCC(C(C)C)N1CCN(C)CC1.I
InChIInChI=1S/C20H34FN5.HI/c1-16(2)19(26-12-10-25(4)11-13-26)15-24-20(22-3)23-9-8-17-6-5-7-18(21)14-17;/h5-7,14,16,19H,8-13,15H2,1-4H3,(H2,22,23,24);1H
InChIKeyVGHRBYDGXWUTFM-UHFFFAOYSA-N
MW491.44 g/mol
LogP2.42
Rot. Bonds7

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

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111396532) has the molecular formula C20H35FIN5 and a molecular weight of 491.44 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111396532
Molecular FormulaC20H35FIN5
Molecular Weight491.44 g/mol
Exact Mass491.19
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1)NCC(C(C)C)N1CCN(C)CC1.I
InChIInChI=1S/C20H34FN5.HI/c1-16(2)19(26-12-10-25(4)11-13-26)15-24-20(22-3)23-9-8-17-6-5-7-18(21)14-17;/h5-7,14,16,19H,8-13,15H2,1-4H3,(H2,22,23,24);1H
InChIKeyVGHRBYDGXWUTFM-UHFFFAOYSA-N
XLogP2.42
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 52.42
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-ethylbutyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111778895
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864199
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376161
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111394961
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472562
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111035440
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677564
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109408695
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111245065
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111396166
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111568949

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111396532) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is C/N=C(\NCCc1cccc(F)c1)NCC(C(C)C)N1CCN(C)CC1.I.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is VGHRBYDGXWUTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN5.HI/c1-16(2)19(26-12-10-25(4)11-13-26)15-24-20(22-3)23-9-8-17-6-5-7-18(21)14-17;/h5-7,14,16,19H,8-13,15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 491.44 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111396532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).