N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

C28H28N4O5 — CID 126267432

IUPACN'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
SMILESC=CCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)cc2)cc1
InChIInChI=1S/C28H28N4O5/c1-4-13-36-24-11-7-22(8-12-24)31-27(34)28(35)32-29-17-21-5-9-25(10-6-21)37-18-26(33)30-23-15-19(2)14-20(3)16-23/h4-12,14-17H,1,13,18H2,2-3H3,(H,30,33)(H,31,34)(H,32,35)/b29-17-
InChIKeyCBKYCLWHWOCQJF-RHANQZHGSA-N
MW500.56 g/mol
LogP3.97
Rot. Bonds10

About N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (PubChem CID 126267432) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
PubChem CID126267432
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC NameN'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
SMILESC=CCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)cc2)cc1
InChIInChI=1S/C28H28N4O5/c1-4-13-36-24-11-7-22(8-12-24)31-27(34)28(35)32-29-17-21-5-9-25(10-6-21)37-18-26(33)30-23-15-19(2)14-20(3)16-23/h4-12,14-17H,1,13,18H2,2-3H3,(H,30,33)(H,31,34)(H,32,35)/b29-17-
InChIKeyCBKYCLWHWOCQJF-RHANQZHGSA-N
XLogP3.97
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.97
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-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126255057
N'-[(Z)-[4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126256887
N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126157653
N-(4-prop-2-enoxyphenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 8989337
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126265664
N-(4-ethylphenyl)-N'-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126179579
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126268283
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126164081
N'-[[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 3464017
N-tert-butyl-N'-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832282
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126160178
N'-[[3-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 4536785

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (CID 126267432) is N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is C=CCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)cc2)cc1.
What is the InChIKey of N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?
The InChIKey is CBKYCLWHWOCQJF-RHANQZHGSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-4-13-36-24-11-7-22(8-12-24)31-27(34)28(35)32-29-17-21-5-9-25(10-6-21)37-18-26(33)30-23-15-19(2)14-20(3)16-23/h4-12,14-17H,1,13,18H2,2-3H3,(H,30,33)(H,31,34)(H,32,35)/b29-17-.
What are the key properties of N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?
N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide has a molecular weight of 500.56 g/mol, XLogP of 3.97, 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-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is sourced from PubChem (CID 126267432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).