2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide

C20H35FIN5O — CID 111224214

IUPAC2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC)NCCN1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C20H34FN5O.HI/c1-3-22-20(23-10-5-17-27-4-2)24-11-12-25-13-15-26(16-14-25)19-8-6-18(21)7-9-19;/h6-9H,3-5,10-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyQPDMAASZEBNKJS-UHFFFAOYSA-N
MW507.44 g/mol
LogP2.55
Rot. Bonds10

About 2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide

2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide (PubChem CID 111224214) has the molecular formula C20H35FIN5O and a molecular weight of 507.44 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide
PubChem CID111224214
Molecular FormulaC20H35FIN5O
Molecular Weight507.44 g/mol
Exact Mass507.19
IUPAC Name2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC)NCCN1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C20H34FN5O.HI/c1-3-22-20(23-10-5-17-27-4-2)24-11-12-25-13-15-26(16-14-25)19-8-6-18(21)7-9-19;/h6-9H,3-5,10-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyQPDMAASZEBNKJS-UHFFFAOYSA-N
XLogP2.55
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409489
2-(3-ethoxypropyl)-1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111222648
1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188346
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111906015
2-[[ethylamino-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365844
2-(4-ethoxybutyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111945649
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111406620
1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine
CID 110976273
1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111896016
1-ethyl-3-(2-methoxyethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110940489
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111943963
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707581

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide (CID 111224214) is 2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC)NCCN1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of 2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide?
The InChIKey is QPDMAASZEBNKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN5O.HI/c1-3-22-20(23-10-5-17-27-4-2)24-11-12-25-13-15-26(16-14-25)19-8-6-18(21)7-9-19;/h6-9H,3-5,10-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide?
2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide has a molecular weight of 507.44 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111224214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).