N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide

C24H28N4O5 — CID 94832397

IUPACN'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
SMILESC[C@@H](NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)c1ccccc1
InChIInChI=1S/C24H28N4O5/c1-17(19-6-3-2-4-7-19)27-23(30)24(31)28-26-14-18-9-11-20(12-10-18)33-16-22(29)25-15-21-8-5-13-32-21/h2-4,6-7,9-12,14,17,21H,5,8,13,15-16H2,1H3,(H,25,29)(H,27,30)(H,28,31)/b26-14-/t17-,21+/m1/s1
InChIKeyOEFKKRPSJJMTGC-QRMXAUSPSA-N
MW452.51 g/mol
LogP1.69
Rot. Bonds9

About N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide

N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide (PubChem CID 94832397) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
PubChem CID94832397
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC NameN'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
SMILESC[C@@H](NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)c1ccccc1
InChIInChI=1S/C24H28N4O5/c1-17(19-6-3-2-4-7-19)27-23(30)24(31)28-26-14-18-9-11-20(12-10-18)33-16-22(29)25-15-21-8-5-13-32-21/h2-4,6-7,9-12,14,17,21H,5,8,13,15-16H2,1H3,(H,25,29)(H,27,30)(H,28,31)/b26-14-/t17-,21+/m1/s1
InChIKeyOEFKKRPSJJMTGC-QRMXAUSPSA-N
XLogP1.69
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 51.69
H-Bond Donors ≤ 53
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

2-methyl-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanamide
CID 96842722
N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 94832391
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 94832447
(E)-2-cyano-3-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40796321
N-cyclohexyl-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832321
N-(4-methoxyphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832842
N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide
CID 94832476
N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832517
N-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide
CID 94832154
N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832691
N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832642
2-oxo-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-2-piperidin-1-ylacetamide
CID 94832589

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide?
The IUPAC name of N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide (CID 94832397) is N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide is C[C@@H](NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)c1ccccc1.
What is the InChIKey of N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide?
The InChIKey is OEFKKRPSJJMTGC-QRMXAUSPSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-17(19-6-3-2-4-7-19)27-23(30)24(31)28-26-14-18-9-11-20(12-10-18)33-16-22(29)25-15-21-8-5-13-32-21/h2-4,6-7,9-12,14,17,21H,5,8,13,15-16H2,1H3,(H,25,29)(H,27,30)(H,28,31)/b26-14-/t17-,21+/m1/s1.
What are the key properties of N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide?
N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide has a molecular weight of 452.51 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide is sourced from PubChem (CID 94832397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).