N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]adamantane-1-carboxamide

C19H23BrN2O3 — CID 135401307

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]adamantane-1-carboxamide
SMILESCOc1cc(/C=N/NC(=O)C23CC4CC(CC(C4)C2)C3)cc(Br)c1O
InChIInChI=1S/C19H23BrN2O3/c1-25-16-6-14(5-15(20)17(16)23)10-21-22-18(24)19-7-11-2-12(8-19)4-13(3-11)9-19/h5-6,10-13,23H,2-4,7-9H2,1H3,(H,22,24)/b21-10+
InChIKeySWUFMBUDFLQTKU-UFFVCSGVSA-N
MW407.31 g/mol
LogP3.83
Rot. Bonds4

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]adamantane-1-carboxamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]adamantane-1-carboxamide (PubChem CID 135401307) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]adamantane-1-carboxamide
PubChem CID135401307
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]adamantane-1-carboxamide
SMILESCOc1cc(/C=N/NC(=O)C23CC4CC(CC(C4)C2)C3)cc(Br)c1O
InChIInChI=1S/C19H23BrN2O3/c1-25-16-6-14(5-15(20)17(16)23)10-21-22-18(24)19-7-11-2-12(8-19)4-13(3-11)9-19/h5-6,10-13,23H,2-4,7-9H2,1H3,(H,22,24)/b21-10+
InChIKeySWUFMBUDFLQTKU-UFFVCSGVSA-N
XLogP3.83
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-phenylacetohydrazide
CID 135536260
N'-(3-bromo-4-hydroxy-5-methoxybenzylidene)hexanohydrazide
CID 135401371
N'-(3-bromo-4-hydroxy-5-methoxybenzylidene)-1-methylbicyclo[4.1.0]heptane-7-carbohydrazide
CID 135495651
N'-(3-Bromo-4-hydroxy-5-methoxybenzylidene)benzohydrazide
CID 135642477
2-(1-adamantyl)-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 16247183
N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]biphenyl-4-carbohydrazide
CID 135647874
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-hydroxyphenyl)propanamide
CID 136167982
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 137007108
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide
CID 137007109
N'-(3-Bromo-5-hydroxy-4-methoxybenzylidene)benzohydrazide
CID 9611961
2-(1-adamantyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135613664
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 1283958

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]adamantane-1-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]adamantane-1-carboxamide (CID 135401307) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]adamantane-1-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]adamantane-1-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]adamantane-1-carboxamide is COc1cc(/C=N/NC(=O)C23CC4CC(CC(C4)C2)C3)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]adamantane-1-carboxamide?
The InChIKey is SWUFMBUDFLQTKU-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c1-25-16-6-14(5-15(20)17(16)23)10-21-22-18(24)19-7-11-2-12(8-19)4-13(3-11)9-19/h5-6,10-13,23H,2-4,7-9H2,1H3,(H,22,24)/b21-10+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]adamantane-1-carboxamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]adamantane-1-carboxamide has a molecular weight of 407.31 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]adamantane-1-carboxamide is sourced from PubChem (CID 135401307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).