N-(1-aminoethylidene)-4-(3-hydroxypropylamino)-7-(trifluoromethoxy)imidazo[1,2-a]quinoxaline-1-carboximidamide

C17H18F3N7O2 — CID 145481755

IUPACN-(1-aminoethylidene)-4-(3-hydroxypropylamino)-7-(trifluoromethoxy)imidazo[1,2-a]quinoxaline-1-carboximidamide
SMILES[H]/N=C(\N=C(/C)N)c1cnc2c(NCCCO)nc3cc(OC(F)(F)F)ccc3n12
InChIInChI=1S/C17H18F3N7O2/c1-9(21)25-14(22)13-8-24-16-15(23-5-2-6-28)26-11-7-10(29-17(18,19)20)3-4-12(11)27(13)16/h3-4,7-8,28H,2,5-6H2,1H3,(H,23,26)(H3,21,22,25)
InChIKeyZZXVHYANWNIQCU-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.28
Rot. Bonds6

About N-(1-aminoethylidene)-4-(3-hydroxypropylamino)-7-(trifluoromethoxy)imidazo[1,2-a]quinoxaline-1-carboximidamide

N-(1-aminoethylidene)-4-(3-hydroxypropylamino)-7-(trifluoromethoxy)imidazo[1,2-a]quinoxaline-1-carboximidamide (PubChem CID 145481755) has the molecular formula C17H18F3N7O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is N-(1-aminoethylidene)-4-(3-hydroxypropylamino)-7-(trifluoromethoxy)imidazo[1,2-a]quinoxaline-1-carboximidamide.

Molecular Properties

Compound NameN-(1-aminoethylidene)-4-(3-hydroxypropylamino)-7-(trifluoromethoxy)imidazo[1,2-a]quinoxaline-1-carboximidamide
PubChem CID145481755
Molecular FormulaC17H18F3N7O2
Molecular Weight409.37 g/mol
Exact Mass409.15
IUPAC NameN-(1-aminoethylidene)-4-(3-hydroxypropylamino)-7-(trifluoromethoxy)imidazo[1,2-a]quinoxaline-1-carboximidamide
SMILES[H]/N=C(\N=C(/C)N)c1cnc2c(NCCCO)nc3cc(OC(F)(F)F)ccc3n12
InChIInChI=1S/C17H18F3N7O2/c1-9(21)25-14(22)13-8-24-16-15(23-5-2-6-28)26-11-7-10(29-17(18,19)20)3-4-12(11)27(13)16/h3-4,7-8,28H,2,5-6H2,1H3,(H,23,26)(H3,21,22,25)
InChIKeyZZXVHYANWNIQCU-UHFFFAOYSA-N
XLogP2.28
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethylidene)-4-(3-hydroxypropylamino)-7-(trifluoromethoxy)imidazo[1,2-a]quinoxaline-1-carboximidamide?
The IUPAC name of N-(1-aminoethylidene)-4-(3-hydroxypropylamino)-7-(trifluoromethoxy)imidazo[1,2-a]quinoxaline-1-carboximidamide (CID 145481755) is N-(1-aminoethylidene)-4-(3-hydroxypropylamino)-7-(trifluoromethoxy)imidazo[1,2-a]quinoxaline-1-carboximidamide.
What is the SMILES notation for N-(1-aminoethylidene)-4-(3-hydroxypropylamino)-7-(trifluoromethoxy)imidazo[1,2-a]quinoxaline-1-carboximidamide?
The canonical SMILES for N-(1-aminoethylidene)-4-(3-hydroxypropylamino)-7-(trifluoromethoxy)imidazo[1,2-a]quinoxaline-1-carboximidamide is [H]/N=C(\N=C(/C)N)c1cnc2c(NCCCO)nc3cc(OC(F)(F)F)ccc3n12.
What is the InChIKey of N-(1-aminoethylidene)-4-(3-hydroxypropylamino)-7-(trifluoromethoxy)imidazo[1,2-a]quinoxaline-1-carboximidamide?
The InChIKey is ZZXVHYANWNIQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O2/c1-9(21)25-14(22)13-8-24-16-15(23-5-2-6-28)26-11-7-10(29-17(18,19)20)3-4-12(11)27(13)16/h3-4,7-8,28H,2,5-6H2,1H3,(H,23,26)(H3,21,22,25).
What are the key properties of N-(1-aminoethylidene)-4-(3-hydroxypropylamino)-7-(trifluoromethoxy)imidazo[1,2-a]quinoxaline-1-carboximidamide?
N-(1-aminoethylidene)-4-(3-hydroxypropylamino)-7-(trifluoromethoxy)imidazo[1,2-a]quinoxaline-1-carboximidamide has a molecular weight of 409.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethylidene)-4-(3-hydroxypropylamino)-7-(trifluoromethoxy)imidazo[1,2-a]quinoxaline-1-carboximidamide is sourced from PubChem (CID 145481755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).