1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine

C17H20FN5O2 — CID 111266983

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCc1ccccc1F
InChIInChI=1S/C17H20FN5O2/c1-19-17(22-12-13-4-2-3-5-16(13)18)21-11-10-20-14-6-8-15(9-7-14)23(24)25/h2-9,20H,10-12H2,1H3,(H2,19,21,22)
InChIKeySZWZRVDLQMTGHT-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.51
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine

1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine (PubChem CID 111266983) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
PubChem CID111266983
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCc1ccccc1F
InChIInChI=1S/C17H20FN5O2/c1-19-17(22-12-13-4-2-3-5-16(13)18)21-11-10-20-14-6-8-15(9-7-14)23(24)25/h2-9,20H,10-12H2,1H3,(H2,19,21,22)
InChIKeySZWZRVDLQMTGHT-UHFFFAOYSA-N
XLogP2.51
TPSA91.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.51
H-Bond Donors ≤ 53
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111266624
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111764690
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111131377
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111339965
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474026
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111361806
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111844259
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111902081
2-(2-methylphenyl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308940
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111592592
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857081

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine (CID 111266983) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine is C/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine?
The InChIKey is SZWZRVDLQMTGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-19-17(22-12-13-4-2-3-5-16(13)18)21-11-10-20-14-6-8-15(9-7-14)23(24)25/h2-9,20H,10-12H2,1H3,(H2,19,21,22).
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine?
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine has a molecular weight of 345.38 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111266983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).