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

C22H22F3N5O — CID 25120534

IUPAC3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)ccc2n2c(CNCc3ccccc3)cnc12
InChIInChI=1S/C22H22F3N5O/c23-22(24,25)16-7-8-19-18(11-16)29-20(27-9-4-10-31)21-28-14-17(30(19)21)13-26-12-15-5-2-1-3-6-15/h1-3,5-8,11,14,26,31H,4,9-10,12-13H2,(H,27,29)
InChIKeyOKVWPXAGPXEPEO-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.99
Rot. Bonds8

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

3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 25120534) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID25120534
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)ccc2n2c(CNCc3ccccc3)cnc12
InChIInChI=1S/C22H22F3N5O/c23-22(24,25)16-7-8-19-18(11-16)29-20(27-9-4-10-31)21-28-14-17(30(19)21)13-26-12-15-5-2-1-3-6-15/h1-3,5-8,11,14,26,31H,4,9-10,12-13H2,(H,27,29)
InChIKeyOKVWPXAGPXEPEO-UHFFFAOYSA-N
XLogP3.99
TPSA74.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.99
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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Related Compounds

CGS 12066B-parent
CID 2689
Bms 345541
CID 9926054
Gne-2861
CID 68181954
4(2'-Aminoethyl)amino-1,8-dimethylimidazo(1,2-a)quinoxaline
CID 9813758
Eapb-0203
CID 24779760
Methyl[2-({12-methyl-11,14,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl}amino)ethyl]amine
CID 9796523
2-({12-Methyl-11,14,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl}amino)ethan-1-ol
CID 9922100
12-methyl-N-[2-(piperidin-1-yl)ethyl]-11,14,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3,5,7,9,12,14,16-octaen-16-amine
CID 10109125
N,12-dimethyl-11,14,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3,5,7,9,12,14,16-octaen-16-amine
CID 16663529
(2R)-2-{[9-(propan-2-yl)-6-{[4-(pyridin-2-yl)phenyl]amino}-9H-purin-2-yl]amino}butan-1-ol
CID 25053130
(2~{s})-1-(3,4-Dihydro-1~{h}-Isoquinolin-2-Yl)-3-[[4-(3-Methylbenzimidazol-5-Yl)pyridin-2-Yl]amino]propan-2-Ol
CID 90335209
1-[4-[8-Amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121596789

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 25120534) is 3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(CNCc3ccccc3)cnc12.
What is the InChIKey of 3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is OKVWPXAGPXEPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c23-22(24,25)16-7-8-19-18(11-16)29-20(27-9-4-10-31)21-28-14-17(30(19)21)13-26-12-15-5-2-1-3-6-15/h1-3,5-8,11,14,26,31H,4,9-10,12-13H2,(H,27,29).
What are the key properties of 3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 429.45 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 25120534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).