4-bromo-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C18H18BrN3O4 — CID 135536325

IUPAC4-bromo-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Br)cc2)ccc1O
InChIInChI=1S/C18H18BrN3O4/c1-2-26-16-9-12(3-8-15(16)23)10-21-22-17(24)11-20-18(25)13-4-6-14(19)7-5-13/h3-10,23H,2,11H2,1H3,(H,20,25)(H,22,24)/b21-10+
InChIKeyJVHDNHQHYZVEFG-UFFVCSGVSA-N
MW420.26 g/mol
LogP2.43
Rot. Bonds7

About 4-bromo-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

4-bromo-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 135536325) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is 4-bromo-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID135536325
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC Name4-bromo-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Br)cc2)ccc1O
InChIInChI=1S/C18H18BrN3O4/c1-2-26-16-9-12(3-8-15(16)23)10-21-22-17(24)11-20-18(25)13-4-6-14(19)7-5-13/h3-10,23H,2,11H2,1H3,(H,20,25)(H,22,24)/b21-10+
InChIKeyJVHDNHQHYZVEFG-UFFVCSGVSA-N
XLogP2.43
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 1249575
3,4-dichloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 137270033
N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 135613300
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
4-chloro-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 5061249
4-tert-butyl-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 923419
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-ethylbenzamide
CID 135673769
2-(2,4-dibromophenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135604458
3,4-diethoxy-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 137068274
N,N'-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]decanediamide
CID 135458926
N-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 135679232
2-(cyclohexylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137094323

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 135536325) is 4-bromo-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Br)cc2)ccc1O.
What is the InChIKey of 4-bromo-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is JVHDNHQHYZVEFG-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c1-2-26-16-9-12(3-8-15(16)23)10-21-22-17(24)11-20-18(25)13-4-6-14(19)7-5-13/h3-10,23H,2,11H2,1H3,(H,20,25)(H,22,24)/b21-10+.
What are the key properties of 4-bromo-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
4-bromo-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 420.26 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 135536325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).