(2S)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide

C25H25BrN2O3 — CID 136835337

IUPAC(2S)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H](Cc2ccccc2C)c2ccccc2)cc(Br)c1O
InChIInChI=1S/C25H25BrN2O3/c1-3-31-23-14-18(13-22(26)24(23)29)16-27-28-25(30)21(19-10-5-4-6-11-19)15-20-12-8-7-9-17(20)2/h4-14,16,21,29H,3,15H2,1-2H3,(H,28,30)/b27-16-/t21-/m0/s1
InChIKeyQNUOIXMHLMMGFT-LBRHQESJSA-N
MW481.39 g/mol
LogP5.34
Rot. Bonds8

About (2S)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide

(2S)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide (PubChem CID 136835337) has the molecular formula C25H25BrN2O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is (2S)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide
PubChem CID136835337
Molecular FormulaC25H25BrN2O3
Molecular Weight481.39 g/mol
Exact Mass480.10
IUPAC Name(2S)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H](Cc2ccccc2C)c2ccccc2)cc(Br)c1O
InChIInChI=1S/C25H25BrN2O3/c1-3-31-23-14-18(13-22(26)24(23)29)16-27-28-25(30)21(19-10-5-4-6-11-19)15-20-12-8-7-9-17(20)2/h4-14,16,21,29H,3,15H2,1-2H3,(H,28,30)/b27-16-/t21-/m0/s1
InChIKeyQNUOIXMHLMMGFT-LBRHQESJSA-N
XLogP5.34
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 137152069
N-[(3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide
CID 4252456
(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 137138694
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 21379985
2-bromo-N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 135683663
methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 135852617
[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea
CID 135851177
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide
CID 135805049
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 137156032
N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 137126994
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3513205
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135433204

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide?
The IUPAC name of (2S)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide (CID 136835337) is (2S)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide is CCOc1cc(/C=N\NC(=O)[C@@H](Cc2ccccc2C)c2ccccc2)cc(Br)c1O.
What is the InChIKey of (2S)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide?
The InChIKey is QNUOIXMHLMMGFT-LBRHQESJSA-N. The full InChI is InChI=1S/C25H25BrN2O3/c1-3-31-23-14-18(13-22(26)24(23)29)16-27-28-25(30)21(19-10-5-4-6-11-19)15-20-12-8-7-9-17(20)2/h4-14,16,21,29H,3,15H2,1-2H3,(H,28,30)/b27-16-/t21-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide?
(2S)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide has a molecular weight of 481.39 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide is sourced from PubChem (CID 136835337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).