3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide

C27H27N3O5 — CID 126310382

IUPAC3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2ccccc2OCC(=O)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H27N3O5/c1-4-15-34-24-14-11-20(16-25(24)33-3)27(32)30-28-17-21-7-5-6-8-23(21)35-18-26(31)29-22-12-9-19(2)10-13-22/h4-14,16-17H,1,15,18H2,2-3H3,(H,29,31)(H,30,32)/b28-17+
InChIKeyQMDIVTQFPLTKBZ-OGLMXYFKSA-N
MW473.53 g/mol
LogP4.35
Rot. Bonds11

About 3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide

3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide (PubChem CID 126310382) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound Name3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
PubChem CID126310382
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2ccccc2OCC(=O)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H27N3O5/c1-4-15-34-24-14-11-20(16-25(24)33-3)27(32)30-28-17-21-7-5-6-8-23(21)35-18-26(31)29-22-12-9-19(2)10-13-22/h4-14,16-17H,1,15,18H2,2-3H3,(H,29,31)(H,30,32)/b28-17+
InChIKeyQMDIVTQFPLTKBZ-OGLMXYFKSA-N
XLogP4.35
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-[2-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126329120
3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126267926
N-[(E)-[5-chloro-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126332303
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126341447
N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126014699
N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]naphthalene-2-carboxamide
CID 126015806
3-methoxy-N-(4-methylphenyl)-4-prop-2-enoxybenzamide
CID 27284512
4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126328863
N-[(E)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126316627
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-methylbenzamide
CID 126274347
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126319907
4-(pentanoylamino)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 54788777

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide?
The IUPAC name of 3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide (CID 126310382) is 3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide.
What is the SMILES notation for 3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide?
The canonical SMILES for 3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2ccccc2OCC(=O)Nc2ccc(C)cc2)cc1OC.
What is the InChIKey of 3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide?
The InChIKey is QMDIVTQFPLTKBZ-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-4-15-34-24-14-11-20(16-25(24)33-3)27(32)30-28-17-21-7-5-6-8-23(21)35-18-26(31)29-22-12-9-19(2)10-13-22/h4-14,16-17H,1,15,18H2,2-3H3,(H,29,31)(H,30,32)/b28-17+.
What are the key properties of 3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide?
3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide has a molecular weight of 473.53 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126310382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).