N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide

C20H28N4O5 — CID 94832517

IUPACN',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
SMILESCCN(CC)C(=O)C(=O)N/N=C\c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C20H28N4O5/c1-3-24(4-2)20(27)19(26)23-22-12-15-7-9-16(10-8-15)29-14-18(25)21-13-17-6-5-11-28-17/h7-10,12,17H,3-6,11,13-14H2,1-2H3,(H,21,25)(H,23,26)/b22-12-/t17-/m1/s1
InChIKeyTYDOEAKFGOLQDQ-MTEVNVADSA-N
MW404.47 g/mol
LogP0.68
Rot. Bonds9

About N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide

N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 94832517) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
PubChem CID94832517
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC NameN',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
SMILESCCN(CC)C(=O)C(=O)N/N=C\c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C20H28N4O5/c1-3-24(4-2)20(27)19(26)23-22-12-15-7-9-16(10-8-15)29-14-18(25)21-13-17-6-5-11-28-17/h7-10,12,17H,3-6,11,13-14H2,1-2H3,(H,21,25)(H,23,26)/b22-12-/t17-/m1/s1
InChIKeyTYDOEAKFGOLQDQ-MTEVNVADSA-N
XLogP0.68
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832842
N-cyclohexyl-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832321
2-methyl-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanamide
CID 96842722
N-(2,4-dimethoxyphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832912
2-oxo-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-2-piperidin-1-ylacetamide
CID 94832589
ethyl 4-[[2-oxo-2-[(2Z)-2-[[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]hydrazinyl]acetyl]amino]benzoate
CID 94832934
N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832691
N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 94832397
N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832642
4-fluoro-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]benzamide
CID 94833161
N-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide
CID 94832154
N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide
CID 94832476

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide (CID 94832517) is N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide is CCN(CC)C(=O)C(=O)N/N=C\c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1.
What is the InChIKey of N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is TYDOEAKFGOLQDQ-MTEVNVADSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-3-24(4-2)20(27)19(26)23-22-12-15-7-9-16(10-8-15)29-14-18(25)21-13-17-6-5-11-28-17/h7-10,12,17H,3-6,11,13-14H2,1-2H3,(H,21,25)(H,23,26)/b22-12-/t17-/m1/s1.
What are the key properties of N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide?
N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 404.47 g/mol, XLogP of 0.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 94832517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).