N'-[(Z)-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

C29H30N4O5 — CID 126255057

IUPACN'-[(Z)-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
SMILESC=CCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)cc1
InChIInChI=1S/C29H30N4O5/c1-5-14-37-24-12-8-23(9-13-24)31-28(35)29(36)33-30-17-22-6-10-25(11-7-22)38-18-26(34)32-27-20(3)15-19(2)16-21(27)4/h5-13,15-17H,1,14,18H2,2-4H3,(H,31,35)(H,32,34)(H,33,36)/b30-17-
InChIKeyHQCFSQNPXCUIRR-LQNQUEJISA-N
MW514.58 g/mol
LogP4.28
Rot. Bonds10

About N'-[(Z)-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

N'-[(Z)-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (PubChem CID 126255057) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
PubChem CID126255057
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC NameN'-[(Z)-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
SMILESC=CCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)cc1
InChIInChI=1S/C29H30N4O5/c1-5-14-37-24-12-8-23(9-13-24)31-28(35)29(36)33-30-17-22-6-10-25(11-7-22)38-18-26(34)32-27-20(3)15-19(2)16-21(27)4/h5-13,15-17H,1,14,18H2,2-4H3,(H,31,35)(H,32,34)(H,33,36)/b30-17-
InChIKeyHQCFSQNPXCUIRR-LQNQUEJISA-N
XLogP4.28
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.28
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126267432
N-(4-prop-2-enoxyphenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 8989337
N'-[(Z)-[4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126256887
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126170911
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 126171248
N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126161750
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126265664
N-(4-butoxyphenyl)-N'-[(Z)-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126161169
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126268283
N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126255090
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126164081
N-(4-ethylphenyl)-N'-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126179579

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (CID 126255057) is N'-[(Z)-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is C=CCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)cc1.
What is the InChIKey of N'-[(Z)-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?
The InChIKey is HQCFSQNPXCUIRR-LQNQUEJISA-N. The full InChI is InChI=1S/C29H30N4O5/c1-5-14-37-24-12-8-23(9-13-24)31-28(35)29(36)33-30-17-22-6-10-25(11-7-22)38-18-26(34)32-27-20(3)15-19(2)16-21(27)4/h5-13,15-17H,1,14,18H2,2-4H3,(H,31,35)(H,32,34)(H,33,36)/b30-17-.
What are the key properties of N'-[(Z)-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?
N'-[(Z)-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide has a molecular weight of 514.58 g/mol, XLogP of 4.28, 10 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-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is sourced from PubChem (CID 126255057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).