N-(4-methylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]butanamide

C29H30N4O3 — CID 50747374

IUPACN-(4-methylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]butanamide
SMILESCCC(=O)Nc1ccc(C)cc1-c1nc2ccccc2n(C(CC)C(=O)Nc2ccc(C)cc2)c1=O
InChIInChI=1S/C29H30N4O3/c1-5-24(28(35)30-20-14-11-18(3)12-15-20)33-25-10-8-7-9-23(25)32-27(29(33)36)21-17-19(4)13-16-22(21)31-26(34)6-2/h7-17,24H,5-6H2,1-4H3,(H,30,35)(H,31,34)
InChIKeyTVWAUZWGEPZYRE-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.62
Rot. Bonds7

About N-(4-methylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]butanamide

N-(4-methylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]butanamide (PubChem CID 50747374) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]butanamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]butanamide
PubChem CID50747374
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC NameN-(4-methylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]butanamide
SMILESCCC(=O)Nc1ccc(C)cc1-c1nc2ccccc2n(C(CC)C(=O)Nc2ccc(C)cc2)c1=O
InChIInChI=1S/C29H30N4O3/c1-5-24(28(35)30-20-14-11-18(3)12-15-20)33-25-10-8-7-9-23(25)32-27(29(33)36)21-17-19(4)13-16-22(21)31-26(34)6-2/h7-17,24H,5-6H2,1-4H3,(H,30,35)(H,31,34)
InChIKeyTVWAUZWGEPZYRE-UHFFFAOYSA-N
XLogP5.62
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,4-dimethylphenyl)butanamide
CID 50747318
(2R)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,4-dimethylphenyl)butanamide
CID 92736202
(2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(3-methoxyphenyl)butanamide
CID 92901957
N-(3-ethylphenyl)-2-[2-oxo-3-[2-(propanoylamino)phenyl]quinoxalin-1-yl]butanamide
CID 46266247
(2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,5-difluorophenyl)butanamide
CID 92736205
(2R)-N-(2,3-dimethylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]propanamide
CID 92901982
(2S)-2-[3-[5-ethyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]-N-phenylpropanamide
CID 92901989
N-[2-[4-[2-(2-fluoroanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-4-methylphenyl]propanamide
CID 46367566
N-[2-[4-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-4-methylphenyl]propanamide
CID 46266404
N-[2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-4-methylphenyl]propanamide
CID 20895410
(2S)-N-(2-methylphenyl)-2-[2-oxo-3-[2-(propanoylamino)phenyl]quinoxalin-1-yl]propanamide
CID 92901934
2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2-methylphenyl)propanamide
CID 50747281

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]butanamide?
The IUPAC name of N-(4-methylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]butanamide (CID 50747374) is N-(4-methylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]butanamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]butanamide?
The canonical SMILES for N-(4-methylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]butanamide is CCC(=O)Nc1ccc(C)cc1-c1nc2ccccc2n(C(CC)C(=O)Nc2ccc(C)cc2)c1=O.
What is the InChIKey of N-(4-methylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]butanamide?
The InChIKey is TVWAUZWGEPZYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-5-24(28(35)30-20-14-11-18(3)12-15-20)33-25-10-8-7-9-23(25)32-27(29(33)36)21-17-19(4)13-16-22(21)31-26(34)6-2/h7-17,24H,5-6H2,1-4H3,(H,30,35)(H,31,34).
What are the key properties of N-(4-methylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]butanamide?
N-(4-methylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]butanamide has a molecular weight of 482.58 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]butanamide is sourced from PubChem (CID 50747374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).