4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one

C20H22ClN3O2 — CID 9307521

IUPAC4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@H](NCC(=O)N1c2ccccc2NC(=O)C1(C)C)c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O2/c1-13(14-7-6-8-15(21)11-14)22-12-18(25)24-17-10-5-4-9-16(17)23-19(26)20(24,2)3/h4-11,13,22H,12H2,1-3H3,(H,23,26)/t13-/m0/s1
InChIKeyNRLWAWNAYGUYJV-ZDUSSCGKSA-N
MW371.87 g/mol
LogP3.75
Rot. Bonds4

About 4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 9307521) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID9307521
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@H](NCC(=O)N1c2ccccc2NC(=O)C1(C)C)c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O2/c1-13(14-7-6-8-15(21)11-14)22-12-18(25)24-17-10-5-4-9-16(17)23-19(26)20(24,2)3/h4-11,13,22H,12H2,1-3H3,(H,23,26)/t13-/m0/s1
InChIKeyNRLWAWNAYGUYJV-ZDUSSCGKSA-N
XLogP3.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one with MolForge

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Related Compounds

3,3-dimethyl-4-[2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetyl]-1H-quinoxalin-2-one
CID 9392167
1-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]imidazolidin-2-one
CID 9307678
2-[1-(3-chlorophenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 112796829
4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 41322400
(4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8636552
(4R)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8636547
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81372026
3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one
CID 7468587
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 7722753
4-[2-(4-hydroxyphenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 87010353
4-[[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]amino]-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 24616665
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-phenylacetamide
CID 9330859

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 9307521) is 4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one is C[C@H](NCC(=O)N1c2ccccc2NC(=O)C1(C)C)c1cccc(Cl)c1.
What is the InChIKey of 4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is NRLWAWNAYGUYJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-13(14-7-6-8-15(21)11-14)22-12-18(25)24-17-10-5-4-9-16(17)23-19(26)20(24,2)3/h4-11,13,22H,12H2,1-3H3,(H,23,26)/t13-/m0/s1.
What are the key properties of 4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 371.87 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 9307521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).