3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide

C16H15BrN2O3 — CID 135418721

IUPAC3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide
SMILESC/C(=N\NC(=O)c1ccc(C)c(Br)c1)c1ccc(O)cc1O
InChIInChI=1S/C16H15BrN2O3/c1-9-3-4-11(7-14(9)17)16(22)19-18-10(2)13-6-5-12(20)8-15(13)21/h3-8,20-21H,1-2H3,(H,19,22)/b18-10+
InChIKeyNKMSVTGHOVMMHV-VCHYOVAHSA-N
MW363.21 g/mol
LogP3.32
Rot. Bonds3

About 3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide

3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide (PubChem CID 135418721) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is 3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide
PubChem CID135418721
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Name3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide
SMILESC/C(=N\NC(=O)c1ccc(C)c(Br)c1)c1ccc(O)cc1O
InChIInChI=1S/C16H15BrN2O3/c1-9-3-4-11(7-14(9)17)16(22)19-18-10(2)13-6-5-12(20)8-15(13)21/h3-8,20-21H,1-2H3,(H,19,22)/b18-10+
InChIKeyNKMSVTGHOVMMHV-VCHYOVAHSA-N
XLogP3.32
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-bromo-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-4-methylbenzamide
CID 54777660
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 135607544
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methoxybenzamide
CID 135738429
N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-(dimethylamino)benzamide
CID 135858074
4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide
CID 3661335
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-hydroxybenzamide
CID 708171
3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide
CID 922187
2-amino-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide
CID 137150949
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 4047183
2,4-dichloro-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide
CID 135688205
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide
CID 3260690

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide (CID 135418721) is 3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide is C/C(=N\NC(=O)c1ccc(C)c(Br)c1)c1ccc(O)cc1O.
What is the InChIKey of 3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide?
The InChIKey is NKMSVTGHOVMMHV-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-9-3-4-11(7-14(9)17)16(22)19-18-10(2)13-6-5-12(20)8-15(13)21/h3-8,20-21H,1-2H3,(H,19,22)/b18-10+.
What are the key properties of 3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide?
3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide has a molecular weight of 363.21 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide is sourced from PubChem (CID 135418721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).