N-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide

C22H25BrN2O3 — CID 6874052

IUPACN-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide
SMILESC=CCOc1ccc(Br)c(/C=N/NC(=O)COc2ccc(CCCC)cc2)c1
InChIInChI=1S/C22H25BrN2O3/c1-3-5-6-17-7-9-19(10-8-17)28-16-22(26)25-24-15-18-14-20(27-13-4-2)11-12-21(18)23/h4,7-12,14-15H,2-3,5-6,13,16H2,1H3,(H,25,26)/b24-15+
InChIKeyQCOHNQBFFLSIIU-BUVRLJJBSA-N
MW445.36 g/mol
LogP4.89
Rot. Bonds11

About N-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide

N-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide (PubChem CID 6874052) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is N-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide
PubChem CID6874052
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC NameN-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide
SMILESC=CCOc1ccc(Br)c(/C=N/NC(=O)COc2ccc(CCCC)cc2)c1
InChIInChI=1S/C22H25BrN2O3/c1-3-5-6-17-7-9-19(10-8-17)28-16-22(26)25-24-15-18-14-20(27-13-4-2)11-12-21(18)23/h4,7-12,14-15H,2-3,5-6,13,16H2,1H3,(H,25,26)/b24-15+
InChIKeyQCOHNQBFFLSIIU-BUVRLJJBSA-N
XLogP4.89
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-pentylphenoxy)acetamide
CID 135781552
[2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate
CID 46501404
N-[(E)-benzylideneamino]-2-(4-butylphenoxy)acetamide
CID 6876624
N-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-butylphenoxy)acetamide
CID 4213965
2-(4-butoxyphenoxy)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 6265120
2-(4-butoxyphenoxy)-N-[(2-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 5081383
2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 2247166
[4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3439612
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055320
2-(4-butylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide
CID 4066919
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-propylphenoxy)acetamide
CID 135665062
N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-propylphenoxy)acetamide
CID 787794

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide?
The IUPAC name of N-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide (CID 6874052) is N-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide is C=CCOc1ccc(Br)c(/C=N/NC(=O)COc2ccc(CCCC)cc2)c1.
What is the InChIKey of N-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide?
The InChIKey is QCOHNQBFFLSIIU-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-3-5-6-17-7-9-19(10-8-17)28-16-22(26)25-24-15-18-14-20(27-13-4-2)11-12-21(18)23/h4,7-12,14-15H,2-3,5-6,13,16H2,1H3,(H,25,26)/b24-15+.
What are the key properties of N-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide?
N-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide has a molecular weight of 445.36 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide is sourced from PubChem (CID 6874052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).