3-[[1-[4-(aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C21H20F3N5O — CID 25070744

IUPAC3-[[1-[4-(aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESNCc1ccc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)cc1
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)15-6-7-17-16(10-15)28-19(26-8-1-9-30)20-27-12-18(29(17)20)14-4-2-13(11-25)3-5-14/h2-7,10,12,30H,1,8-9,11,25H2,(H,26,28)
InChIKeyBBIYEWRQTRUEBE-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.82
Rot. Bonds6

About 3-[[1-[4-(aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

3-[[1-[4-(aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 25070744) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 3-[[1-[4-(aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-[4-(aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID25070744
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name3-[[1-[4-(aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESNCc1ccc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)cc1
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)15-6-7-17-16(10-15)28-19(26-8-1-9-30)20-27-12-18(29(17)20)14-4-2-13(11-25)3-5-14/h2-7,10,12,30H,1,8-9,11,25H2,(H,26,28)
InChIKeyBBIYEWRQTRUEBE-UHFFFAOYSA-N
XLogP3.82
TPSA88.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-[4-(aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 25070744) is 3-[[1-[4-(aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-[4-(aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-[4-(aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is NCc1ccc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)cc1.
What is the InChIKey of 3-[[1-[4-(aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is BBIYEWRQTRUEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c22-21(23,24)15-6-7-17-16(10-15)28-19(26-8-1-9-30)20-27-12-18(29(17)20)14-4-2-13(11-25)3-5-14/h2-7,10,12,30H,1,8-9,11,25H2,(H,26,28).
What are the key properties of 3-[[1-[4-(aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[1-[4-(aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 415.42 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 25070744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).