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

C17H18BrN3O3 — CID 135515696

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

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

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide (PubChem CID 135515696) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
PubChem CID135515696
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC NameN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
SMILESCOc1cc(/C=N\NC(=O)CNc2ccc(C)cc2)cc(Br)c1O
InChIInChI=1S/C17H18BrN3O3/c1-11-3-5-13(6-4-11)19-10-16(22)21-20-9-12-7-14(18)17(23)15(8-12)24-2/h3-9,19,23H,10H2,1-2H3,(H,21,22)/b20-9-
InChIKeyRFGGVNLKDUVCHI-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_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)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135419694
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 135607037
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-chloroanilino)acetamide
CID 136697648
2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3247785
N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 4086824
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 135613448
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 137122722
2-(4-methylanilino)-N-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide
CID 2249798
N-[(Z)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135541715
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137162629

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide?
The IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide (CID 135515696) is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide is COc1cc(/C=N\NC(=O)CNc2ccc(C)cc2)cc(Br)c1O.
What is the InChIKey of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide?
The InChIKey is RFGGVNLKDUVCHI-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-11-3-5-13(6-4-11)19-10-16(22)21-20-9-12-7-14(18)17(23)15(8-12)24-2/h3-9,19,23H,10H2,1-2H3,(H,21,22)/b20-9-.
What are the key properties of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide?
N-[(Z)-(3-bromo-4-hydroxy-5-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)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide is sourced from PubChem (CID 135515696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).