N-[1-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

C27H28BrN3O3 — CID 3490027

IUPACN-[1-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCC(=NNC(=O)COc1cc(C)ccc1C(C)C)c1ccc(/N=C/c2cc(Br)ccc2O)cc1
InChIInChI=1S/C27H28BrN3O3/c1-17(2)24-11-5-18(3)13-26(24)34-16-27(33)31-30-19(4)20-6-9-23(10-7-20)29-15-21-14-22(28)8-12-25(21)32/h5-15,17,32H,16H2,1-4H3,(H,31,33)/b29-15+,30-19?
InChIKeyLYYYHXRIUCKPIG-QNKJSQCDSA-N
MW522.44 g/mol
LogP6.26
Rot. Bonds8

About N-[1-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

N-[1-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 3490027) has the molecular formula C27H28BrN3O3 and a molecular weight of 522.44 g/mol. Its IUPAC name is N-[1-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[1-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
PubChem CID3490027
Molecular FormulaC27H28BrN3O3
Molecular Weight522.44 g/mol
Exact Mass521.13
IUPAC NameN-[1-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCC(=NNC(=O)COc1cc(C)ccc1C(C)C)c1ccc(/N=C/c2cc(Br)ccc2O)cc1
InChIInChI=1S/C27H28BrN3O3/c1-17(2)24-11-5-18(3)13-26(24)34-16-27(33)31-30-19(4)20-6-9-23(10-7-20)29-15-21-14-22(28)8-12-25(21)32/h5-15,17,32H,16H2,1-4H3,(H,31,33)/b29-15+,30-19?
InChIKeyLYYYHXRIUCKPIG-QNKJSQCDSA-N
XLogP6.26
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-chlorophenyl)ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 3406819
N-[1-(4-methoxyphenyl)ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 3251911
N-[1-(3,4-dimethylphenyl)ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 3986892
N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 135549765
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6869999
N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5174343
N-[(E)-1-(3-aminophenyl)ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5419872
N-[(E)-1-(3-chlorophenyl)ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 18205959
N-[1-(3-aminophenyl)ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 922128
N-[(E)-(4-bromophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6898844
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 7929725
2-(5-methyl-2-propan-2-ylphenoxy)-N-(1-pyridin-3-ylethylideneamino)acetamide
CID 3748878

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[1-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 3490027) is N-[1-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[1-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[1-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is CC(=NNC(=O)COc1cc(C)ccc1C(C)C)c1ccc(/N=C/c2cc(Br)ccc2O)cc1.
What is the InChIKey of N-[1-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The InChIKey is LYYYHXRIUCKPIG-QNKJSQCDSA-N. The full InChI is InChI=1S/C27H28BrN3O3/c1-17(2)24-11-5-18(3)13-26(24)34-16-27(33)31-30-19(4)20-6-9-23(10-7-20)29-15-21-14-22(28)8-12-25(21)32/h5-15,17,32H,16H2,1-4H3,(H,31,33)/b29-15+,30-19?.
What are the key properties of N-[1-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
N-[1-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 522.44 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 3490027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).