3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide

C17H16BrN3O4 — CID 4309293

IUPAC3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2cccc(NC(C)=O)c2)cc(Br)c1O
InChIInChI=1S/C17H16BrN3O4/c1-10(22)20-13-5-3-4-12(8-13)17(24)21-19-9-11-6-14(18)16(23)15(7-11)25-2/h3-9,23H,1-2H3,(H,20,22)(H,21,24)
InChIKeyUCYCWYSBJCDTSV-UHFFFAOYSA-N
MW406.24 g/mol
LogP2.89
Rot. Bonds5

About 3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide

3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (PubChem CID 4309293) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is 3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
PubChem CID4309293
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC Name3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2cccc(NC(C)=O)c2)cc(Br)c1O
InChIInChI=1S/C17H16BrN3O4/c1-10(22)20-13-5-3-4-12(8-13)17(24)21-19-9-11-6-14(18)16(23)15(7-11)25-2/h3-9,23H,1-2H3,(H,20,22)(H,21,24)
InChIKeyUCYCWYSBJCDTSV-UHFFFAOYSA-N
XLogP2.89
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 52.89
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

3-acetamido-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 3877269
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 135504491
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 135604377
3-acetamido-N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 135842502
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
4-acetamido-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3909955
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422
4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 137007116
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 1124780
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 136777408
N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
CID 135929951
3-acetamido-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]benzamide
CID 5404431

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (CID 4309293) is 3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is COc1cc(C=NNC(=O)c2cccc(NC(C)=O)c2)cc(Br)c1O.
What is the InChIKey of 3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is UCYCWYSBJCDTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c1-10(22)20-13-5-3-4-12(8-13)17(24)21-19-9-11-6-14(18)16(23)15(7-11)25-2/h3-9,23H,1-2H3,(H,20,22)(H,21,24).
What are the key properties of 3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 406.24 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 4309293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).