3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one

C22H19N3O — CID 3524572

IUPAC3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one
SMILESCc1ccc(NC(c2ccccc2)c2nc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C22H19N3O/c1-15-11-13-17(14-12-15)23-20(16-7-3-2-4-8-16)21-22(26)25-19-10-6-5-9-18(19)24-21/h2-14,20,23H,1H3,(H,25,26)
InChIKeyKIQRBVIWYWDOMD-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.43
Rot. Bonds4

About 3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one

3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one (PubChem CID 3524572) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one
PubChem CID3524572
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one
SMILESCc1ccc(NC(c2ccccc2)c2nc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C22H19N3O/c1-15-11-13-17(14-12-15)23-20(16-7-3-2-4-8-16)21-22(26)25-19-10-6-5-9-18(19)24-21/h2-14,20,23H,1H3,(H,25,26)
InChIKeyKIQRBVIWYWDOMD-UHFFFAOYSA-N
XLogP4.43
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
CID 4087069
[(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
CID 27046956
[(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate
CID 27153620
4-methyl-N-[(R)-phenyl(pyridin-4-yl)methyl]aniline
CID 762865
3-(3-methylbutan-2-ylamino)-1H-quinoxalin-2-one
CID 177485359
3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one
CID 148978696
ethane;N-(4-methylphenyl)-1H-benzimidazol-2-amine
CID 143181783
2-(3-oxo-4H-quinoxalin-2-yl)butanoate
CID 57348314
2-[(1S)-1-[[(S)-(4-methylphenyl)-phenylmethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135809538
3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one
CID 40543846
3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoxalin-2-one
CID 175542430
3-[(phenylhydrazinylidene)methyl]-1H-quinoxalin-2-one
CID 137201303

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one (CID 3524572) is 3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one is Cc1ccc(NC(c2ccccc2)c2nc3ccccc3[nH]c2=O)cc1.
What is the InChIKey of 3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one?
The InChIKey is KIQRBVIWYWDOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-15-11-13-17(14-12-15)23-20(16-7-3-2-4-8-16)21-22(26)25-19-10-6-5-9-18(19)24-21/h2-14,20,23H,1H3,(H,25,26).
What are the key properties of 3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one?
3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one has a molecular weight of 341.41 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 3524572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).