1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C19H24FIN4O3 — CID 111541837

IUPAC1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C19H23FN4O3.HI/c1-23(14-16-4-3-5-17(20)12-16)19(21-10-11-27-2)22-13-15-6-8-18(9-7-15)24(25)26;/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,22);1H
InChIKeyMJCVRJBOIGQSNU-UHFFFAOYSA-N
MW502.33 g/mol
LogP3.58
Rot. Bonds8

About 1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111541837) has the molecular formula C19H24FIN4O3 and a molecular weight of 502.33 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111541837
Molecular FormulaC19H24FIN4O3
Molecular Weight502.33 g/mol
Exact Mass502.09
IUPAC Name1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C19H23FN4O3.HI/c1-23(14-16-4-3-5-17(20)12-16)19(21-10-11-27-2)22-13-15-6-8-18(9-7-15)24(25)26;/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,22);1H
InChIKeyMJCVRJBOIGQSNU-UHFFFAOYSA-N
XLogP3.58
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111541953
2-[[N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110021147
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111285901
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
CID 86976512
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111491683
N-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 110021278
3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111319703
N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111285186
3-ethyl-1-[(3-fluorophenyl)methyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111285874
1-(2-methoxyethyl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111751163

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111541837) is 1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is COCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is MJCVRJBOIGQSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3.HI/c1-23(14-16-4-3-5-17(20)12-16)19(21-10-11-27-2)22-13-15-6-8-18(9-7-15)24(25)26;/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,22);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 502.33 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111541837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).