N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide

C25H30N4O5 — CID 126259118

IUPACN-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
SMILESCc1cc(C)c(NC(=O)COc2cccc(/C=N\NC(=O)C(=O)NC[C@@H]3CCCO3)c2)c(C)c1
InChIInChI=1S/C25H30N4O5/c1-16-10-17(2)23(18(3)11-16)28-22(30)15-34-20-7-4-6-19(12-20)13-27-29-25(32)24(31)26-14-21-8-5-9-33-21/h4,6-7,10-13,21H,5,8-9,14-15H2,1-3H3,(H,26,31)(H,28,30)(H,29,32)/b27-13-/t21-/m0/s1
InChIKeyAAZSLPFUDPSPIM-DGBIYHDASA-N
MW466.54 g/mol
LogP2.37
Rot. Bonds8

About N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide

N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126259118) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
PubChem CID126259118
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
SMILESCc1cc(C)c(NC(=O)COc2cccc(/C=N\NC(=O)C(=O)NC[C@@H]3CCCO3)c2)c(C)c1
InChIInChI=1S/C25H30N4O5/c1-16-10-17(2)23(18(3)11-16)28-22(30)15-34-20-7-4-6-19(12-20)13-27-29-25(32)24(31)26-14-21-8-5-9-33-21/h4,6-7,10-13,21H,5,8-9,14-15H2,1-3H3,(H,26,31)(H,28,30)(H,29,32)/b27-13-/t21-/m0/s1
InChIKeyAAZSLPFUDPSPIM-DGBIYHDASA-N
XLogP2.37
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.37
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'-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126274195
N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8990330
N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8932293
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126161480
N-butyl-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126173313
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126171413
N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126264890
N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8930313
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 94832447
N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126271705
N'-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126260945
N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126263572

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide (CID 126259118) is N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide is Cc1cc(C)c(NC(=O)COc2cccc(/C=N\NC(=O)C(=O)NC[C@@H]3CCCO3)c2)c(C)c1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is AAZSLPFUDPSPIM-DGBIYHDASA-N. The full InChI is InChI=1S/C25H30N4O5/c1-16-10-17(2)23(18(3)11-16)28-22(30)15-34-20-7-4-6-19(12-20)13-27-29-25(32)24(31)26-14-21-8-5-9-33-21/h4,6-7,10-13,21H,5,8-9,14-15H2,1-3H3,(H,26,31)(H,28,30)(H,29,32)/b27-13-/t21-/m0/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide?
N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 466.54 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126259118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).