N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

C24H28N4O6 — CID 126270112

IUPACN'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H28N4O6/c1-16-5-8-18(9-6-16)27-22(29)15-34-20-10-7-17(12-21(20)32-2)13-26-28-24(31)23(30)25-14-19-4-3-11-33-19/h5-10,12-13,19H,3-4,11,14-15H2,1-2H3,(H,25,30)(H,27,29)(H,28,31)/b26-13-/t19-/m1/s1
InChIKeyJOOPGYURBKMXEK-KSMZKSHNSA-N
MW468.51 g/mol
LogP1.77
Rot. Bonds9

About N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 126270112) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
PubChem CID126270112
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC NameN'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H28N4O6/c1-16-5-8-18(9-6-16)27-22(29)15-34-20-10-7-17(12-21(20)32-2)13-26-28-24(31)23(30)25-14-19-4-3-11-33-19/h5-10,12-13,19H,3-4,11,14-15H2,1-2H3,(H,25,30)(H,27,29)(H,28,31)/b26-13-/t19-/m1/s1
InChIKeyJOOPGYURBKMXEK-KSMZKSHNSA-N
XLogP1.77
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126266302
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126256191
N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126263572
N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126273337
N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126274693
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8990291
N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126261392
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126274287
N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126158702
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126179179
N'-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126258716
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126167316

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 126270112) is N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is COc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The InChIKey is JOOPGYURBKMXEK-KSMZKSHNSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-16-5-8-18(9-6-16)27-22(29)15-34-20-10-7-17(12-21(20)32-2)13-26-28-24(31)23(30)25-14-19-4-3-11-33-19/h5-10,12-13,19H,3-4,11,14-15H2,1-2H3,(H,25,30)(H,27,29)(H,28,31)/b26-13-/t19-/m1/s1.
What are the key properties of N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 468.51 g/mol, XLogP of 1.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 126270112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).