methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium

C21H25N4O3+ — CID 9125740

IUPACmethyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C21H24N4O3/c1-14(24(3)12-15-8-10-16(11-9-15)20(27)22-2)21(28)25-13-19(26)23-17-6-4-5-7-18(17)25/h4-11,14H,12-13H2,1-3H3,(H,22,27)(H,23,26)/p+1/t14-/m0/s1
InChIKeyOCDHDADWUPZULY-AWEZNQCLSA-O
MW381.46 g/mol
LogP0.43
Rot. Bonds5

About methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium

methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium (PubChem CID 9125740) has the molecular formula C21H25N4O3+ and a molecular weight of 381.46 g/mol. Its IUPAC name is methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium.

Molecular Properties

Compound Namemethyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
PubChem CID9125740
Molecular FormulaC21H25N4O3+
Molecular Weight381.46 g/mol
Exact Mass381.19
IUPAC Namemethyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C21H24N4O3/c1-14(24(3)12-15-8-10-16(11-9-15)20(27)22-2)21(28)25-13-19(26)23-17-6-4-5-7-18(17)25/h4-11,14H,12-13H2,1-3H3,(H,22,27)(H,23,26)/p+1/t14-/m0/s1
InChIKeyOCDHDADWUPZULY-AWEZNQCLSA-O
XLogP0.43
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
CID 8911016
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
CID 8814701
2,3-dimethyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoic acid
CID 103495892
(5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
CID 9137266
4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910
4-[(2S)-2-(cyclooctylamino)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8558893
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124006
4-[[furan-2-ylmethyl-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]amino]methyl]-N-methylbenzamide
CID 30869878
4-[(2S)-2-(benzhydrylamino)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8596462
4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 28822186
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]urea
CID 95040569
[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123412

Frequently Asked Questions

What is the IUPAC name of methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium?
The IUPAC name of methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium (CID 9125740) is methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium.
What is the SMILES notation for methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium?
The canonical SMILES for methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium is CNC(=O)c1ccc(C[NH+](C)[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1.
What is the InChIKey of methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium?
The InChIKey is OCDHDADWUPZULY-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H24N4O3/c1-14(24(3)12-15-8-10-16(11-9-15)20(27)22-2)21(28)25-13-19(26)23-17-6-4-5-7-18(17)25/h4-11,14H,12-13H2,1-3H3,(H,22,27)(H,23,26)/p+1/t14-/m0/s1.
What are the key properties of methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium?
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium has a molecular weight of 381.46 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium is sourced from PubChem (CID 9125740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).