N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide

C24H28N4O5 — CID 94832642

IUPACN-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
SMILESCc1ccc(C)c(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)c1
InChIInChI=1S/C24H28N4O5/c1-16-5-6-17(2)21(12-16)27-23(30)24(31)28-26-13-18-7-9-19(10-8-18)33-15-22(29)25-14-20-4-3-11-32-20/h5-10,12-13,20H,3-4,11,14-15H2,1-2H3,(H,25,29)(H,27,30)(H,28,31)/b26-13-/t20-/m1/s1
InChIKeyLZYGXDRNGGCQGJ-SNWZXBDOSA-N
MW452.51 g/mol
LogP2.07
Rot. Bonds8

About N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide

N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 94832642) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
PubChem CID94832642
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC NameN-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
SMILESCc1ccc(C)c(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)c1
InChIInChI=1S/C24H28N4O5/c1-16-5-6-17(2)21(12-16)27-23(30)24(31)28-26-13-18-7-9-19(10-8-18)33-15-22(29)25-14-20-4-3-11-32-20/h5-10,12-13,20H,3-4,11,14-15H2,1-2H3,(H,25,29)(H,27,30)(H,28,31)/b26-13-/t20-/m1/s1
InChIKeyLZYGXDRNGGCQGJ-SNWZXBDOSA-N
XLogP2.07
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.07
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

N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832770
N-(2,4-dimethoxyphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832912
N-(4-methoxyphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832842
N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832691
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-cyclohexyl-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832321
N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832517
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-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 94832397
2-oxo-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-2-piperidin-1-ylacetamide
CID 94832589
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 94832447
N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126273203

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide (CID 94832642) is N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide is Cc1ccc(C)c(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is LZYGXDRNGGCQGJ-SNWZXBDOSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-16-5-6-17(2)21(12-16)27-23(30)24(31)28-26-13-18-7-9-19(10-8-18)33-15-22(29)25-14-20-4-3-11-32-20/h5-10,12-13,20H,3-4,11,14-15H2,1-2H3,(H,25,29)(H,27,30)(H,28,31)/b26-13-/t20-/m1/s1.
What are the key properties of N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide?
N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 452.51 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 94832642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).