N-(2-aminophenyl)-6-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]hexanamide

C27H26N6O2 — CID 171355559

IUPACN-(2-aminophenyl)-6-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]hexanamide
SMILESNc1ccccc1NC(=O)CCCCCNc1nc2ccccc2nc1-c1nc2ccccc2o1
InChIInChI=1S/C27H26N6O2/c28-18-10-3-4-11-19(18)30-24(34)16-2-1-9-17-29-26-25(31-20-12-5-6-13-21(20)32-26)27-33-22-14-7-8-15-23(22)35-27/h3-8,10-15H,1-2,9,16-17,28H2,(H,29,32)(H,30,34)
InChIKeyGIWLOYXKNMXXLS-UHFFFAOYSA-N
MW466.55 g/mol
LogP5.63
Rot. Bonds9

About N-(2-aminophenyl)-6-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]hexanamide

N-(2-aminophenyl)-6-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]hexanamide (PubChem CID 171355559) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]hexanamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]hexanamide
PubChem CID171355559
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC NameN-(2-aminophenyl)-6-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]hexanamide
SMILESNc1ccccc1NC(=O)CCCCCNc1nc2ccccc2nc1-c1nc2ccccc2o1
InChIInChI=1S/C27H26N6O2/c28-18-10-3-4-11-19(18)30-24(34)16-2-1-9-17-29-26-25(31-20-12-5-6-13-21(20)32-26)27-33-22-14-7-8-15-23(22)35-27/h3-8,10-15H,1-2,9,16-17,28H2,(H,29,32)(H,30,34)
InChIKeyGIWLOYXKNMXXLS-UHFFFAOYSA-N
XLogP5.63
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]hexanamide?
The IUPAC name of N-(2-aminophenyl)-6-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]hexanamide (CID 171355559) is N-(2-aminophenyl)-6-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]hexanamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]hexanamide?
The canonical SMILES for N-(2-aminophenyl)-6-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]hexanamide is Nc1ccccc1NC(=O)CCCCCNc1nc2ccccc2nc1-c1nc2ccccc2o1.
What is the InChIKey of N-(2-aminophenyl)-6-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]hexanamide?
The InChIKey is GIWLOYXKNMXXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c28-18-10-3-4-11-19(18)30-24(34)16-2-1-9-17-29-26-25(31-20-12-5-6-13-21(20)32-26)27-33-22-14-7-8-15-23(22)35-27/h3-8,10-15H,1-2,9,16-17,28H2,(H,29,32)(H,30,34).
What are the key properties of N-(2-aminophenyl)-6-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]hexanamide?
N-(2-aminophenyl)-6-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]hexanamide has a molecular weight of 466.55 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]hexanamide is sourced from PubChem (CID 171355559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).