N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide

C17H18BrN3O3 — CID 135541700

IUPACN-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
SMILESCOc1cc(Br)cc(/C=N\NC(=O)CNc2ccc(C)cc2)c1O
InChIInChI=1S/C17H18BrN3O3/c1-11-3-5-14(6-4-11)19-10-16(22)21-20-9-12-7-13(18)8-15(24-2)17(12)23/h3-9,19,23H,10H2,1-2H3,(H,21,22)/b20-9-
InChIKeyQZBCRDUUJASXGW-UKWGHVSLSA-N
MW392.25 g/mol
LogP3.03
Rot. Bonds6

About N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide

N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide (PubChem CID 135541700) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
PubChem CID135541700
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC NameN-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
SMILESCOc1cc(Br)cc(/C=N\NC(=O)CNc2ccc(C)cc2)c1O
InChIInChI=1S/C17H18BrN3O3/c1-11-3-5-14(6-4-11)19-10-16(22)21-20-9-12-7-13(18)8-15(24-2)17(12)23/h3-9,19,23H,10H2,1-2H3,(H,21,22)/b20-9-
InChIKeyQZBCRDUUJASXGW-UKWGHVSLSA-N
XLogP3.03
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide?
The IUPAC name of N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide (CID 135541700) is N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide is COc1cc(Br)cc(/C=N\NC(=O)CNc2ccc(C)cc2)c1O.
What is the InChIKey of N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide?
The InChIKey is QZBCRDUUJASXGW-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-11-3-5-14(6-4-11)19-10-16(22)21-20-9-12-7-13(18)8-15(24-2)17(12)23/h3-9,19,23H,10H2,1-2H3,(H,21,22)/b20-9-.
What are the key properties of N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide?
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide has a molecular weight of 392.25 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide is sourced from PubChem (CID 135541700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).