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

C21H21ClN4O3 — CID 53097759

IUPACN-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1nc2ccccc2n(CC(=O)Nc2cccc(Cl)c2C)c1=O
InChIInChI=1S/C21H21ClN4O3/c1-4-19(28)25(3)20-21(29)26(17-11-6-5-9-16(17)24-20)12-18(27)23-15-10-7-8-14(22)13(15)2/h5-11H,4,12H2,1-3H3,(H,23,27)
InChIKeyPNAFRYVBOTURMD-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.37
Rot. Bonds5

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

N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide (PubChem CID 53097759) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
PubChem CID53097759
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC NameN-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1nc2ccccc2n(CC(=O)Nc2cccc(Cl)c2C)c1=O
InChIInChI=1S/C21H21ClN4O3/c1-4-19(28)25(3)20-21(29)26(17-11-6-5-9-16(17)24-20)12-18(27)23-15-10-7-8-14(22)13(15)2/h5-11H,4,12H2,1-3H3,(H,23,27)
InChIKeyPNAFRYVBOTURMD-UHFFFAOYSA-N
XLogP3.37
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.37
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-(2-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53097745
N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53097774
N-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
CID 53097764
N-[4-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53097742
N-[4-[2-(4-ethylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53097778
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53097761
N-(3-chloro-2-methylphenyl)-4-ethyl-3-oxoquinoxaline-2-carboxamide
CID 50808152
2-[3-[acetyl(methyl)amino]-2-oxoquinoxalin-1-yl]-N-(4-ethylphenyl)acetamide
CID 53097720
N-(3-chloro-2-methylphenyl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 113195248
2-[3-[acetyl-[(2-chlorophenyl)methyl]amino]-2-oxoquinoxalin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 53045954
N-(3-chloro-2-methylphenyl)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetamide
CID 108794883

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide?
The IUPAC name of N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide (CID 53097759) is N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide.
What is the SMILES notation for N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide?
The canonical SMILES for N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide is CCC(=O)N(C)c1nc2ccccc2n(CC(=O)Nc2cccc(Cl)c2C)c1=O.
What is the InChIKey of N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide?
The InChIKey is PNAFRYVBOTURMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-4-19(28)25(3)20-21(29)26(17-11-6-5-9-16(17)24-20)12-18(27)23-15-10-7-8-14(22)13(15)2/h5-11H,4,12H2,1-3H3,(H,23,27).
What are the key properties of N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide?
N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide has a molecular weight of 412.88 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide is sourced from PubChem (CID 53097759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).