N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide

C20H20ClN5O3 — CID 136774473

IUPACN-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@@H](O)/C(=N/N(C)C)c2nc3ccc(Cl)cc3[nH]c2=O)cc1
InChIInChI=1S/C20H20ClN5O3/c1-11(27)22-14-7-4-12(5-8-14)19(28)17(25-26(2)3)18-20(29)24-16-10-13(21)6-9-15(16)23-18/h4-10,19,28H,1-3H3,(H,22,27)(H,24,29)/b25-17+/t19-/m1/s1
InChIKeyRQNXHMRRCZNPME-WZGTUUFSSA-N
MW413.87 g/mol
LogP2.53
Rot. Bonds5

About N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide

N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide (PubChem CID 136774473) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide
PubChem CID136774473
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC NameN-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@@H](O)/C(=N/N(C)C)c2nc3ccc(Cl)cc3[nH]c2=O)cc1
InChIInChI=1S/C20H20ClN5O3/c1-11(27)22-14-7-4-12(5-8-14)19(28)17(25-26(2)3)18-20(29)24-16-10-13(21)6-9-15(16)23-18/h4-10,19,28H,1-3H3,(H,22,27)(H,24,29)/b25-17+/t19-/m1/s1
InChIKeyRQNXHMRRCZNPME-WZGTUUFSSA-N
XLogP2.53
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(Z)-[2-(4-acetamidophenyl)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]carbamate
CID 136632871
N-[4-[(2Z)-2-(carbamothioylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]acetamide
CID 136632912
N-[4-[(2E)-2-(carbamothioylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]acetamide
CID 135615102
N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide
CID 137122669
7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one
CID 136756969
[(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea
CID 136774489
3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 136890851
2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine
CID 137105709
3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one
CID 137105718
3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one
CID 137265850
7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
CID 136916593
N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide
CID 3271748

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide?
The IUPAC name of N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide (CID 136774473) is N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide is CC(=O)Nc1ccc([C@@H](O)/C(=N/N(C)C)c2nc3ccc(Cl)cc3[nH]c2=O)cc1.
What is the InChIKey of N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide?
The InChIKey is RQNXHMRRCZNPME-WZGTUUFSSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-11(27)22-14-7-4-12(5-8-14)19(28)17(25-26(2)3)18-20(29)24-16-10-13(21)6-9-15(16)23-18/h4-10,19,28H,1-3H3,(H,22,27)(H,24,29)/b25-17+/t19-/m1/s1.
What are the key properties of N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide?
N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide has a molecular weight of 413.87 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide is sourced from PubChem (CID 136774473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).