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

C19H22F3IN4O3 — CID 111491683

IUPAC1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C19H21F3N4O3.HI/c1-29-10-9-23-18(24-12-14-5-7-17(8-6-14)26(27)28)25-13-15-3-2-4-16(11-15)19(20,21)22;/h2-8,11H,9-10,12-13H2,1H3,(H2,23,24,25);1H
InChIKeyPVQFKRMSNFNTBM-UHFFFAOYSA-N
MW538.31 g/mol
LogP4.11
Rot. Bonds8

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

1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111491683) has the molecular formula C19H22F3IN4O3 and a molecular weight of 538.31 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111491683
Molecular FormulaC19H22F3IN4O3
Molecular Weight538.31 g/mol
Exact Mass538.07
IUPAC Name1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C19H21F3N4O3.HI/c1-29-10-9-23-18(24-12-14-5-7-17(8-6-14)26(27)28)25-13-15-3-2-4-16(11-15)19(20,21)22;/h2-8,11H,9-10,12-13H2,1H3,(H2,23,24,25);1H
InChIKeyPVQFKRMSNFNTBM-UHFFFAOYSA-N
XLogP4.11
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.31
LogP ≤ 54.11
H-Bond Donors ≤ 52
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

1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111769994
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111751730
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110941216
1-(2-methoxyethyl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111751163
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111537610
N-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111751736
1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 116511827
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110941214
1-ethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267486
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111768899

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111491683) is 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is COCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PVQFKRMSNFNTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3.HI/c1-29-10-9-23-18(24-12-14-5-7-17(8-6-14)26(27)28)25-13-15-3-2-4-16(11-15)19(20,21)22;/h2-8,11H,9-10,12-13H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 538.31 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111491683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).