3-N-[3-(dimethylamino)propyl]-6-nitro-2-N-[[2-(trifluoromethyl)phenyl]methyl]quinoxaline-2,3-diamine

C21H23F3N6O2 — CID 155565075

IUPAC3-N-[3-(dimethylamino)propyl]-6-nitro-2-N-[[2-(trifluoromethyl)phenyl]methyl]quinoxaline-2,3-diamine
SMILESCN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H23F3N6O2/c1-29(2)11-5-10-25-19-20(26-13-14-6-3-4-7-16(14)21(22,23)24)27-17-9-8-15(30(31)32)12-18(17)28-19/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyPDLZFPQGRVOFGP-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.53
Rot. Bonds9

About 3-N-[3-(dimethylamino)propyl]-6-nitro-2-N-[[2-(trifluoromethyl)phenyl]methyl]quinoxaline-2,3-diamine

3-N-[3-(dimethylamino)propyl]-6-nitro-2-N-[[2-(trifluoromethyl)phenyl]methyl]quinoxaline-2,3-diamine (PubChem CID 155565075) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 3-N-[3-(dimethylamino)propyl]-6-nitro-2-N-[[2-(trifluoromethyl)phenyl]methyl]quinoxaline-2,3-diamine.

Molecular Properties

Compound Name3-N-[3-(dimethylamino)propyl]-6-nitro-2-N-[[2-(trifluoromethyl)phenyl]methyl]quinoxaline-2,3-diamine
PubChem CID155565075
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name3-N-[3-(dimethylamino)propyl]-6-nitro-2-N-[[2-(trifluoromethyl)phenyl]methyl]quinoxaline-2,3-diamine
SMILESCN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H23F3N6O2/c1-29(2)11-5-10-25-19-20(26-13-14-6-3-4-7-16(14)21(22,23)24)27-17-9-8-15(30(31)32)12-18(17)28-19/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyPDLZFPQGRVOFGP-UHFFFAOYSA-N
XLogP4.53
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(dimethylamino)propyl]-6-nitro-2-N-[[2-(trifluoromethyl)phenyl]methyl]quinoxaline-2,3-diamine?
The IUPAC name of 3-N-[3-(dimethylamino)propyl]-6-nitro-2-N-[[2-(trifluoromethyl)phenyl]methyl]quinoxaline-2,3-diamine (CID 155565075) is 3-N-[3-(dimethylamino)propyl]-6-nitro-2-N-[[2-(trifluoromethyl)phenyl]methyl]quinoxaline-2,3-diamine.
What is the SMILES notation for 3-N-[3-(dimethylamino)propyl]-6-nitro-2-N-[[2-(trifluoromethyl)phenyl]methyl]quinoxaline-2,3-diamine?
The canonical SMILES for 3-N-[3-(dimethylamino)propyl]-6-nitro-2-N-[[2-(trifluoromethyl)phenyl]methyl]quinoxaline-2,3-diamine is CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1ccccc1C(F)(F)F.
What is the InChIKey of 3-N-[3-(dimethylamino)propyl]-6-nitro-2-N-[[2-(trifluoromethyl)phenyl]methyl]quinoxaline-2,3-diamine?
The InChIKey is PDLZFPQGRVOFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-29(2)11-5-10-25-19-20(26-13-14-6-3-4-7-16(14)21(22,23)24)27-17-9-8-15(30(31)32)12-18(17)28-19/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 3-N-[3-(dimethylamino)propyl]-6-nitro-2-N-[[2-(trifluoromethyl)phenyl]methyl]quinoxaline-2,3-diamine?
3-N-[3-(dimethylamino)propyl]-6-nitro-2-N-[[2-(trifluoromethyl)phenyl]methyl]quinoxaline-2,3-diamine has a molecular weight of 448.45 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(dimethylamino)propyl]-6-nitro-2-N-[[2-(trifluoromethyl)phenyl]methyl]quinoxaline-2,3-diamine is sourced from PubChem (CID 155565075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).