N-(2-aminophenyl)-4-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]butanamide

C25H22N6O2 — CID 171344731

IUPACN-(2-aminophenyl)-4-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]butanamide
SMILESNc1ccccc1NC(=O)CCCNc1nc2ccccc2nc1-c1nc2ccccc2o1
InChIInChI=1S/C25H22N6O2/c26-16-8-1-2-9-17(16)28-22(32)14-7-15-27-24-23(29-18-10-3-4-11-19(18)30-24)25-31-20-12-5-6-13-21(20)33-25/h1-6,8-13H,7,14-15,26H2,(H,27,30)(H,28,32)
InChIKeyGKCFOJFFGDSQDW-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.85
Rot. Bonds7

About N-(2-aminophenyl)-4-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]butanamide

N-(2-aminophenyl)-4-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]butanamide (PubChem CID 171344731) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]butanamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]butanamide
PubChem CID171344731
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC NameN-(2-aminophenyl)-4-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]butanamide
SMILESNc1ccccc1NC(=O)CCCNc1nc2ccccc2nc1-c1nc2ccccc2o1
InChIInChI=1S/C25H22N6O2/c26-16-8-1-2-9-17(16)28-22(32)14-7-15-27-24-23(29-18-10-3-4-11-19(18)30-24)25-31-20-12-5-6-13-21(20)33-25/h1-6,8-13H,7,14-15,26H2,(H,27,30)(H,28,32)
InChIKeyGKCFOJFFGDSQDW-UHFFFAOYSA-N
XLogP4.85
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.85
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)-4-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]butanamide?
The IUPAC name of N-(2-aminophenyl)-4-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]butanamide (CID 171344731) is N-(2-aminophenyl)-4-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]butanamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]butanamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]butanamide is Nc1ccccc1NC(=O)CCCNc1nc2ccccc2nc1-c1nc2ccccc2o1.
What is the InChIKey of N-(2-aminophenyl)-4-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]butanamide?
The InChIKey is GKCFOJFFGDSQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c26-16-8-1-2-9-17(16)28-22(32)14-7-15-27-24-23(29-18-10-3-4-11-19(18)30-24)25-31-20-12-5-6-13-21(20)33-25/h1-6,8-13H,7,14-15,26H2,(H,27,30)(H,28,32).
What are the key properties of N-(2-aminophenyl)-4-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]butanamide?
N-(2-aminophenyl)-4-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]butanamide has a molecular weight of 438.49 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]amino]butanamide is sourced from PubChem (CID 171344731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).