3,5-dibromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide

C25H23Br2N3O5 — CID 126027487

IUPAC3,5-dibromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc(Br)cc(Br)c2O)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H23Br2N3O5/c1-3-34-22-10-16(13-28-30-25(33)19-11-17(26)12-20(27)24(19)32)6-9-21(22)35-14-23(31)29-18-7-4-15(2)5-8-18/h4-13,32H,3,14H2,1-2H3,(H,29,31)(H,30,33)/b28-13-
InChIKeyVLFCQVKBRFXRAB-QDTIIGTASA-N
MW605.28 g/mol
LogP5.41
Rot. Bonds9

About 3,5-dibromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide

3,5-dibromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide (PubChem CID 126027487) has the molecular formula C25H23Br2N3O5 and a molecular weight of 605.28 g/mol. Its IUPAC name is 3,5-dibromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide
PubChem CID126027487
Molecular FormulaC25H23Br2N3O5
Molecular Weight605.28 g/mol
Exact Mass603.00
IUPAC Name3,5-dibromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc(Br)cc(Br)c2O)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H23Br2N3O5/c1-3-34-22-10-16(13-28-30-25(33)19-11-17(26)12-20(27)24(19)32)6-9-21(22)35-14-23(31)29-18-7-4-15(2)5-8-18/h4-13,32H,3,14H2,1-2H3,(H,29,31)(H,30,33)/b28-13-
InChIKeyVLFCQVKBRFXRAB-QDTIIGTASA-N
XLogP5.41
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.28
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

5-bromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide
CID 126070863
N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]naphthalene-1-carboxamide
CID 126023935
N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126330604
N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126270249
N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126326052
N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-fluorobenzamide
CID 126022472
N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide
CID 126026631
5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 126018317
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126307211
2-[4-[(E)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126020298
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126327696
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide
CID 126158206

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide?
The IUPAC name of 3,5-dibromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide (CID 126027487) is 3,5-dibromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide is CCOc1cc(/C=N\NC(=O)c2cc(Br)cc(Br)c2O)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 3,5-dibromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide?
The InChIKey is VLFCQVKBRFXRAB-QDTIIGTASA-N. The full InChI is InChI=1S/C25H23Br2N3O5/c1-3-34-22-10-16(13-28-30-25(33)19-11-17(26)12-20(27)24(19)32)6-9-21(22)35-14-23(31)29-18-7-4-15(2)5-8-18/h4-13,32H,3,14H2,1-2H3,(H,29,31)(H,30,33)/b28-13-.
What are the key properties of 3,5-dibromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide?
3,5-dibromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide has a molecular weight of 605.28 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 126027487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).