N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

C16H21N3O4 — CID 8932293

IUPACN'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESCCOc1cccc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C16H21N3O4/c1-2-22-13-6-3-5-12(9-13)10-18-19-16(21)15(20)17-11-14-7-4-8-23-14/h3,5-6,9-10,14H,2,4,7-8,11H2,1H3,(H,17,20)(H,19,21)/b18-10-/t14-/m0/s1
InChIKeyZVDHYDAGINPDIZ-KPYNCUPYSA-N
MW319.36 g/mol
LogP0.83
Rot. Bonds6

About N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (PubChem CID 8932293) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
PubChem CID8932293
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC NameN'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESCCOc1cccc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C16H21N3O4/c1-2-22-13-6-3-5-12(9-13)10-18-19-16(21)15(20)17-11-14-7-4-8-23-14/h3,5-6,9-10,14H,2,4,7-8,11H2,1H3,(H,17,20)(H,19,21)/b18-10-/t14-/m0/s1
InChIKeyZVDHYDAGINPDIZ-KPYNCUPYSA-N
XLogP0.83
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8990330
N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8930313
N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126259118
N'-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126274195
2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate
CID 8897659
N'-[(Z)-(4-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7031868
N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8988993
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 135682773
N'-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126258716
N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 94836665
N'-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8900388
N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126159256

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (CID 8932293) is N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is CCOc1cccc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)c1.
What is the InChIKey of N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The InChIKey is ZVDHYDAGINPDIZ-KPYNCUPYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-2-22-13-6-3-5-12(9-13)10-18-19-16(21)15(20)17-11-14-7-4-8-23-14/h3,5-6,9-10,14H,2,4,7-8,11H2,1H3,(H,17,20)(H,19,21)/b18-10-/t14-/m0/s1.
What are the key properties of N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide has a molecular weight of 319.36 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 8932293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).