1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C19H24FIN4O3 — CID 111382526

IUPAC1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)c1ccc(OC)c(F)c1.I
InChIInChI=1S/C19H23FN4O3.HI/c1-4-21-19(22-12-14-5-8-16(9-6-14)24(25)26)23-13(2)15-7-10-18(27-3)17(20)11-15;/h5-11,13H,4,12H2,1-3H3,(H2,21,22,23);1H
InChIKeyVHOCPADDXUGRCG-UHFFFAOYSA-N
MW502.33 g/mol
LogP4.18
Rot. Bonds7

About 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111382526) has the molecular formula C19H24FIN4O3 and a molecular weight of 502.33 g/mol. Its IUPAC name is 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111382526
Molecular FormulaC19H24FIN4O3
Molecular Weight502.33 g/mol
Exact Mass502.09
IUPAC Name1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)c1ccc(OC)c(F)c1.I
InChIInChI=1S/C19H23FN4O3.HI/c1-4-21-19(22-12-14-5-8-16(9-6-14)24(25)26)23-13(2)15-7-10-18(27-3)17(20)11-15;/h5-11,13H,4,12H2,1-3H3,(H2,21,22,23);1H
InChIKeyVHOCPADDXUGRCG-UHFFFAOYSA-N
XLogP4.18
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.33
LogP ≤ 54.18
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111378398
N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111382458
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111541968
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111124949
N-[2-[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111382462
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 110021246
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111382398
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111382223
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 86914296
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111901666
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111217800
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111378333

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111382526) is 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)c1ccc(OC)c(F)c1.I.
What is the InChIKey of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is VHOCPADDXUGRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3.HI/c1-4-21-19(22-12-14-5-8-16(9-6-14)24(25)26)23-13(2)15-7-10-18(27-3)17(20)11-15;/h5-11,13H,4,12H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 502.33 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111382526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).