1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide

C21H37FIN5 — CID 111625465

IUPAC1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C21H36FN5.HI/c1-5-23-20(24-10-11-27-14-12-26(6-2)13-15-27)25-17-21(3,4)18-8-7-9-19(22)16-18;/h7-9,16H,5-6,10-15,17H2,1-4H3,(H2,23,24,25);1H
InChIKeyMLVWEAYYKAPECJ-UHFFFAOYSA-N
MW505.46 g/mol
LogP2.91
Rot. Bonds8

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

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide (PubChem CID 111625465) has the molecular formula C21H37FIN5 and a molecular weight of 505.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
PubChem CID111625465
Molecular FormulaC21H37FIN5
Molecular Weight505.46 g/mol
Exact Mass505.21
IUPAC Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C21H36FN5.HI/c1-5-23-20(24-10-11-27-14-12-26(6-2)13-15-27)25-17-21(3,4)18-8-7-9-19(22)16-18;/h7-9,16H,5-6,10-15,17H2,1-4H3,(H2,23,24,25);1H
InChIKeyMLVWEAYYKAPECJ-UHFFFAOYSA-N
XLogP2.91
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 52.91
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-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111877593
1-[4-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111625685
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-fluorophenyl)-2-methylpropyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111625037
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111624903
1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111625670
1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187538
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111625741
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine
CID 111624782
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111624865
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231746
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111625008

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide (CID 111625465) is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCN1CCN(CC)CC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The InChIKey is MLVWEAYYKAPECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN5.HI/c1-5-23-20(24-10-11-27-14-12-26(6-2)13-15-27)25-17-21(3,4)18-8-7-9-19(22)16-18;/h7-9,16H,5-6,10-15,17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 505.46 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111625465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).