N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide

C26H27N3O4 — CID 126270249

IUPACN-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(C)cc2)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C26H27N3O4/c1-4-32-24-15-20(16-27-29-26(31)21-11-8-18(2)9-12-21)10-13-23(24)33-17-25(30)28-22-7-5-6-19(3)14-22/h5-16H,4,17H2,1-3H3,(H,28,30)(H,29,31)/b27-16+
InChIKeyKPBMAQOCABXERK-JVWAILMASA-N
MW445.52 g/mol
LogP4.48
Rot. Bonds9

About N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide

N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide (PubChem CID 126270249) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
PubChem CID126270249
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC NameN-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(C)cc2)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C26H27N3O4/c1-4-32-24-15-20(16-27-29-26(31)21-11-8-18(2)9-12-21)10-13-23(24)33-17-25(30)28-22-7-5-6-19(3)14-22/h5-16H,4,17H2,1-3H3,(H,28,30)(H,29,31)/b27-16+
InChIKeyKPBMAQOCABXERK-JVWAILMASA-N
XLogP4.48
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-diethoxy-N-[(E)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126307973
4-ethoxy-3-methoxy-N-[(E)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126317421
4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126012619
N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-fluorobenzamide
CID 126022472
N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 5137778
4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126278180
N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126014699
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126329764
4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126260622
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126258509
N-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3517800
N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126330604

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide?
The IUPAC name of N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide (CID 126270249) is N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide is CCOc1cc(/C=N/NC(=O)c2ccc(C)cc2)ccc1OCC(=O)Nc1cccc(C)c1.
What is the InChIKey of N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide?
The InChIKey is KPBMAQOCABXERK-JVWAILMASA-N. The full InChI is InChI=1S/C26H27N3O4/c1-4-32-24-15-20(16-27-29-26(31)21-11-8-18(2)9-12-21)10-13-23(24)33-17-25(30)28-22-7-5-6-19(3)14-22/h5-16H,4,17H2,1-3H3,(H,28,30)(H,29,31)/b27-16+.
What are the key properties of N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide?
N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide has a molecular weight of 445.52 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 126270249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).