1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide

C18H22FIN4O2 — CID 111395316

IUPAC1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCc1cccc(F)c1.I
InChIInChI=1S/C18H21FN4O2.HI/c1-2-20-18(21-11-10-14-6-5-8-16(19)12-14)22-13-15-7-3-4-9-17(15)23(24)25;/h3-9,12H,2,10-11,13H2,1H3,(H2,20,21,22);1H
InChIKeyIIJXUKZFRRYWNJ-UHFFFAOYSA-N
MW472.30 g/mol
LogP3.65
Rot. Bonds7

About 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111395316) has the molecular formula C18H22FIN4O2 and a molecular weight of 472.30 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111395316
Molecular FormulaC18H22FIN4O2
Molecular Weight472.30 g/mol
Exact Mass472.08
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCc1cccc(F)c1.I
InChIInChI=1S/C18H21FN4O2.HI/c1-2-20-18(21-11-10-14-6-5-8-16(19)12-14)22-13-15-7-3-4-9-17(15)23(24)25;/h3-9,12H,2,10-11,13H2,1H3,(H2,20,21,22);1H
InChIKeyIIJXUKZFRRYWNJ-UHFFFAOYSA-N
XLogP3.65
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.30
LogP ≤ 53.65
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111228832
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265832
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111396080
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111196154
1-ethyl-3-(3-methylbutyl)-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 110978402
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111230270
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111394747
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111246976
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111932601
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111395307
N-ethyl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111396552
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415664

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide (CID 111395316) is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCc1cccc(F)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is IIJXUKZFRRYWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2.HI/c1-2-20-18(21-11-10-14-6-5-8-16(19)12-14)22-13-15-7-3-4-9-17(15)23(24)25;/h3-9,12H,2,10-11,13H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 472.30 g/mol, XLogP of 3.65, 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-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111395316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).