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

C21H37FIN5O — CID 111681567

IUPAC1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C21H36FN5O.HI/c1-5-23-21(24-14-17(2)16-27-11-9-26(4)10-12-27)25-15-18(3)28-20-8-6-7-19(22)13-20;/h6-8,13,17-18H,5,9-12,14-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyYZRCIVWHKLDING-UHFFFAOYSA-N
MW521.46 g/mol
LogP2.65
Rot. Bonds9

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

1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111681567) has the molecular formula C21H37FIN5O and a molecular weight of 521.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111681567
Molecular FormulaC21H37FIN5O
Molecular Weight521.46 g/mol
Exact Mass521.20
IUPAC Name1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C21H36FN5O.HI/c1-5-23-21(24-14-17(2)16-27-11-9-26(4)10-12-27)25-15-18(3)28-20-8-6-7-19(22)13-20;/h6-8,13,17-18H,5,9-12,14-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyYZRCIVWHKLDING-UHFFFAOYSA-N
XLogP2.65
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111678342
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686759
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109475180
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111502894
1-(2,2-diphenylethyl)-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356841
N-ethyl-2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111681213
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111624878
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111681991
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659673
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111681725
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109409833
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111503041

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111681567) is 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(C)Oc1cccc(F)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is YZRCIVWHKLDING-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN5O.HI/c1-5-23-21(24-14-17(2)16-27-11-9-26(4)10-12-27)25-15-18(3)28-20-8-6-7-19(22)13-20;/h6-8,13,17-18H,5,9-12,14-16H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 521.46 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111681567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).