3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C17H16BrN3O4 — CID 3871550

IUPAC3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOc1cccc(C=NNC(=O)CNC(=O)c2cccc(Br)c2)c1O
InChIInChI=1S/C17H16BrN3O4/c1-25-14-7-3-5-12(16(14)23)9-20-21-15(22)10-19-17(24)11-4-2-6-13(18)8-11/h2-9,23H,10H2,1H3,(H,19,24)(H,21,22)
InChIKeyZIALZXIHLKYYON-UHFFFAOYSA-N
MW406.24 g/mol
LogP2.04
Rot. Bonds6

About 3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 3871550) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is 3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID3871550
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC Name3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOc1cccc(C=NNC(=O)CNC(=O)c2cccc(Br)c2)c1O
InChIInChI=1S/C17H16BrN3O4/c1-25-14-7-3-5-12(16(14)23)9-20-21-15(22)10-19-17(24)11-4-2-6-13(18)8-11/h2-9,23H,10H2,1H3,(H,19,24)(H,21,22)
InChIKeyZIALZXIHLKYYON-UHFFFAOYSA-N
XLogP2.04
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 135648147
3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 51060854
3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 51061124
N-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136732655
N-[2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3986823
3-bromo-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5334858
N-[2-[2-[(2-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3630521
[2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51061855
3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136865713
[4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4011882
3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3708830
3-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]benzamide
CID 1245790

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 3871550) is 3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is COc1cccc(C=NNC(=O)CNC(=O)c2cccc(Br)c2)c1O.
What is the InChIKey of 3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is ZIALZXIHLKYYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c1-25-14-7-3-5-12(16(14)23)9-20-21-15(22)10-19-17(24)11-4-2-6-13(18)8-11/h2-9,23H,10H2,1H3,(H,19,24)(H,21,22).
What are the key properties of 3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 406.24 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 3871550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).