N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide

C22H27BrN2O4 — CID 135805049

IUPACN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide
SMILESCCOc1cc(/C=N/NC(=O)C(C)Oc2ccc(C(C)(C)C)cc2)cc(Br)c1O
InChIInChI=1S/C22H27BrN2O4/c1-6-28-19-12-15(11-18(23)20(19)26)13-24-25-21(27)14(2)29-17-9-7-16(8-10-17)22(3,4)5/h7-14,26H,6H2,1-5H3,(H,25,27)/b24-13+
InChIKeyJMSMXUCPMGDUKN-ZMOGYAJESA-N
MW463.37 g/mol
LogP4.77
Rot. Bonds7

About N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide

N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide (PubChem CID 135805049) has the molecular formula C22H27BrN2O4 and a molecular weight of 463.37 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide
PubChem CID135805049
Molecular FormulaC22H27BrN2O4
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide
SMILESCCOc1cc(/C=N/NC(=O)C(C)Oc2ccc(C(C)(C)C)cc2)cc(Br)c1O
InChIInChI=1S/C22H27BrN2O4/c1-6-28-19-12-15(11-18(23)20(19)26)13-24-25-21(27)14(2)29-17-9-7-16(8-10-17)22(3,4)5/h7-14,26H,6H2,1-5H3,(H,25,27)/b24-13+
InChIKeyJMSMXUCPMGDUKN-ZMOGYAJESA-N
XLogP4.77
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.77
H-Bond Donors ≤ 52
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

2-(4-tert-butylphenoxy)-N-[(E)-(4-propoxyphenyl)methylideneamino]propanamide
CID 19208717
4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135852604
[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea
CID 135851177
methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 135852617
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 135825112
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 135716613
2-bromo-N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 135683663
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 135683441
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methylfuran-2-carboxamide
CID 3324384
(2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
CID 136869276
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135433204
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 137122703

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide?
The IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide (CID 135805049) is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide?
The canonical SMILES for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide is CCOc1cc(/C=N/NC(=O)C(C)Oc2ccc(C(C)(C)C)cc2)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide?
The InChIKey is JMSMXUCPMGDUKN-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H27BrN2O4/c1-6-28-19-12-15(11-18(23)20(19)26)13-24-25-21(27)14(2)29-17-9-7-16(8-10-17)22(3,4)5/h7-14,26H,6H2,1-5H3,(H,25,27)/b24-13+.
What are the key properties of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide?
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide has a molecular weight of 463.37 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide is sourced from PubChem (CID 135805049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).