N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide

C19H20BrN3O4 — CID 3985767

IUPACN'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc(Br)c1O
InChIInChI=1S/C19H20BrN3O4/c1-3-27-16-9-13(8-15(20)19(16)26)11-21-23-18(25)10-17(24)22-14-6-4-12(2)5-7-14/h4-9,11,26H,3,10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyIOKKJBCFRYIMCI-UHFFFAOYSA-N
MW434.29 g/mol
LogP3.34
Rot. Bonds7

About N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide

N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide (PubChem CID 3985767) has the molecular formula C19H20BrN3O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
PubChem CID3985767
Molecular FormulaC19H20BrN3O4
Molecular Weight434.29 g/mol
Exact Mass433.06
IUPAC NameN'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc(Br)c1O
InChIInChI=1S/C19H20BrN3O4/c1-3-27-16-9-13(8-15(20)19(16)26)11-21-23-18(25)10-17(24)22-14-6-4-12(2)5-7-14/h4-9,11,26H,3,10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyIOKKJBCFRYIMCI-UHFFFAOYSA-N
XLogP3.34
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 135607037
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135419694
N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 4011727
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135825113
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 4017540
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3269751
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4552936
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 5126791
2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3247785
N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 137126994
N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 5227319
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 135825097

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
The IUPAC name of N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide (CID 3985767) is N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide.
What is the SMILES notation for N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
The canonical SMILES for N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide is CCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc(Br)c1O.
What is the InChIKey of N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
The InChIKey is IOKKJBCFRYIMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4/c1-3-27-16-9-13(8-15(20)19(16)26)11-21-23-18(25)10-17(24)22-14-6-4-12(2)5-7-14/h4-9,11,26H,3,10H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide has a molecular weight of 434.29 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide is sourced from PubChem (CID 3985767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).