N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C30H34N4O8 — CID 126161113

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)ccc1OCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C30H34N4O8/c1-5-41-27-17-21(7-13-25(27)42-19-28(35)33-22-8-10-23(38-2)11-9-22)18-32-34-30(37)29(36)31-15-14-20-6-12-24(39-3)26(16-20)40-4/h6-13,16-18H,5,14-15,19H2,1-4H3,(H,31,36)(H,33,35)(H,34,37)/b32-18-
InChIKeyKPMCWKVRRZKTFC-CAQPMQTCSA-N
MW578.62 g/mol
LogP2.94
Rot. Bonds14

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126161113) has the molecular formula C30H34N4O8 and a molecular weight of 578.62 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID126161113
Molecular FormulaC30H34N4O8
Molecular Weight578.62 g/mol
Exact Mass578.24
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)ccc1OCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C30H34N4O8/c1-5-41-27-17-21(7-13-25(27)42-19-28(35)33-22-8-10-23(38-2)11-9-22)18-32-34-30(37)29(36)31-15-14-20-6-12-24(39-3)26(16-20)40-4/h6-13,16-18H,5,14-15,19H2,1-4H3,(H,31,36)(H,33,35)(H,34,37)/b32-18-
InChIKeyKPMCWKVRRZKTFC-CAQPMQTCSA-N
XLogP2.94
TPSA145.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-butyl-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126172008
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126257726
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126181971
N'-[(Z)-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126267664
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]oxamide
CID 8900282
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
CID 98102295
N'-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126253676
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126274895
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide
CID 126177239
N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126180410
2-[4-[(Z)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
CID 9017322
2-[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 124549086

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126161113) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)ccc1OCC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is KPMCWKVRRZKTFC-CAQPMQTCSA-N. The full InChI is InChI=1S/C30H34N4O8/c1-5-41-27-17-21(7-13-25(27)42-19-28(35)33-22-8-10-23(38-2)11-9-22)18-32-34-30(37)29(36)31-15-14-20-6-12-24(39-3)26(16-20)40-4/h6-13,16-18H,5,14-15,19H2,1-4H3,(H,31,36)(H,33,35)(H,34,37)/b32-18-.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 578.62 g/mol, XLogP of 2.94, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126161113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).