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

C18H31FIN5 — CID 111231746

IUPAC1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C18H30FN5.HI/c1-3-20-18(22-15-16-5-7-17(19)8-6-16)21-9-10-24-13-11-23(4-2)12-14-24;/h5-8H,3-4,9-15H2,1-2H3,(H2,20,21,22);1H
InChIKeySSNSUTUFAXOYMT-UHFFFAOYSA-N
MW463.38 g/mol
LogP2.14
Rot. Bonds7

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

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111231746) has the molecular formula C18H31FIN5 and a molecular weight of 463.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111231746
Molecular FormulaC18H31FIN5
Molecular Weight463.38 g/mol
Exact Mass463.16
IUPAC Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C18H30FN5.HI/c1-3-20-18(22-15-16-5-7-17(19)8-6-16)21-9-10-24-13-11-23(4-2)12-14-24;/h5-8H,3-4,9-15H2,1-2H3,(H2,20,21,22);1H
InChIKeySSNSUTUFAXOYMT-UHFFFAOYSA-N
XLogP2.14
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 52.14
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-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111231770
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111233505
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111233078
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229398
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111233106
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972285
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111229337
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111232483
2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110952797
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide
CID 110952597

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide (CID 111231746) is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCCN1CCN(CC)CC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is SSNSUTUFAXOYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN5.HI/c1-3-20-18(22-15-16-5-7-17(19)8-6-16)21-9-10-24-13-11-23(4-2)12-14-24;/h5-8H,3-4,9-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 463.38 g/mol, XLogP of 2.14, 7 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-[(4-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111231746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).