(2S)-2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)butanamide

C23H25ClN4O3 — CID 95081170

IUPAC(2S)-2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1cccc(Cl)c1C)n1c(=O)c(N(CC)C(C)=O)nc2ccccc21
InChIInChI=1S/C23H25ClN4O3/c1-5-19(22(30)26-17-12-9-10-16(24)14(17)3)28-20-13-8-7-11-18(20)25-21(23(28)31)27(6-2)15(4)29/h7-13,19H,5-6H2,1-4H3,(H,26,30)/t19-/m0/s1
InChIKeyDQBLLXYKYUEHGO-IBGZPJMESA-N
MW440.93 g/mol
LogP4.32
Rot. Bonds6

About (2S)-2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)butanamide

(2S)-2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)butanamide (PubChem CID 95081170) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is (2S)-2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)butanamide
PubChem CID95081170
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name(2S)-2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1cccc(Cl)c1C)n1c(=O)c(N(CC)C(C)=O)nc2ccccc21
InChIInChI=1S/C23H25ClN4O3/c1-5-19(22(30)26-17-12-9-10-16(24)14(17)3)28-20-13-8-7-11-18(20)25-21(23(28)31)27(6-2)15(4)29/h7-13,19H,5-6H2,1-4H3,(H,26,30)/t19-/m0/s1
InChIKeyDQBLLXYKYUEHGO-IBGZPJMESA-N
XLogP4.32
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 53097803
N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53097759
N-(3-chloro-2-methylphenyl)-4-ethyl-3-oxoquinoxaline-2-carboxamide
CID 50808152
2-[3-[acetyl(methyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-methoxyphenyl)butanamide
CID 53097740
(2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)propanamide
CID 92736195
N-(3-chloro-2-methylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 46630033
2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53097799
(2R)-N-(2-chlorophenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]butanamide
CID 92887510
(2R)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,4-dimethylphenyl)butanamide
CID 92736202
2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,4-dimethylphenyl)butanamide
CID 50747318
(2S)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide
CID 92892797
N-(3-chloro-2-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50760936

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)butanamide?
The IUPAC name of (2S)-2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)butanamide (CID 95081170) is (2S)-2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)butanamide.
What is the SMILES notation for (2S)-2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)butanamide?
The canonical SMILES for (2S)-2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)butanamide is CC[C@@H](C(=O)Nc1cccc(Cl)c1C)n1c(=O)c(N(CC)C(C)=O)nc2ccccc21.
What is the InChIKey of (2S)-2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)butanamide?
The InChIKey is DQBLLXYKYUEHGO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-5-19(22(30)26-17-12-9-10-16(24)14(17)3)28-20-13-8-7-11-18(20)25-21(23(28)31)27(6-2)15(4)29/h7-13,19H,5-6H2,1-4H3,(H,26,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)butanamide?
(2S)-2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)butanamide has a molecular weight of 440.93 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)butanamide is sourced from PubChem (CID 95081170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).