3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide

C21H21ClN4O3 — CID 53129324

IUPAC3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2ccc(C)c(Cl)c2)c1=O
InChIInChI=1S/C21H21ClN4O3/c1-13-7-8-14(11-15(13)22)24-20(28)12-26-18-6-4-3-5-16(18)25-17(21(26)29)9-10-19(27)23-2/h3-8,11H,9-10,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyRSQVSESDHDPLHN-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.68
Rot. Bonds6

About 3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide

3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide (PubChem CID 53129324) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
PubChem CID53129324
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2ccc(C)c(Cl)c2)c1=O
InChIInChI=1S/C21H21ClN4O3/c1-13-7-8-14(11-15(13)22)24-20(28)12-26-18-6-4-3-5-16(18)25-17(21(26)29)9-10-19(27)23-2/h3-8,11H,9-10,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyRSQVSESDHDPLHN-UHFFFAOYSA-N
XLogP2.68
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
CID 50833138
3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129343
3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129365
N-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
CID 53129349
3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129317
3-[4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-(2-methylpropyl)propanamide
CID 53129400
3-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-(2-methylpropyl)propanamide
CID 53129425
N-methyl-3-[3-oxo-4-[2-oxo-2-(3-phenylpropylamino)ethyl]quinoxalin-2-yl]propanamide
CID 53129358
3-[4-[2-(4-chloroanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-cyclopropylpropanamide
CID 46391421
3-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-(2-methylpropyl)propanamide
CID 53129392
3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide
CID 53129204
3-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-(2-methylpropyl)propanamide
CID 53129394

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide?
The IUPAC name of 3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide (CID 53129324) is 3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide?
The canonical SMILES for 3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide is CNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2ccc(C)c(Cl)c2)c1=O.
What is the InChIKey of 3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide?
The InChIKey is RSQVSESDHDPLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-13-7-8-14(11-15(13)22)24-20(28)12-26-18-6-4-3-5-16(18)25-17(21(26)29)9-10-19(27)23-2/h3-8,11H,9-10,12H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide?
3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide has a molecular weight of 412.88 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide is sourced from PubChem (CID 53129324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).