(2S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide

C21H25BrN2O3 — CID 135958667

IUPAC(2S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCOc1cc(/C=N\NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc(Br)c1O
InChIInChI=1S/C21H25BrN2O3/c1-13(2)9-15-5-7-17(8-6-15)14(3)21(26)24-23-12-16-10-18(22)20(25)19(11-16)27-4/h5-8,10-14,25H,9H2,1-4H3,(H,24,26)/b23-12-/t14-/m0/s1
InChIKeyOYMHQBZVJAERGE-IIHGDPFSSA-N
MW433.35 g/mol
LogP4.62
Rot. Bonds7

About (2S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide

(2S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 135958667) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is (2S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide
PubChem CID135958667
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Name(2S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCOc1cc(/C=N\NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc(Br)c1O
InChIInChI=1S/C21H25BrN2O3/c1-13(2)9-15-5-7-17(8-6-15)14(3)21(26)24-23-12-16-10-18(22)20(25)19(11-16)27-4/h5-8,10-14,25H,9H2,1-4H3,(H,24,26)/b23-12-/t14-/m0/s1
InChIKeyOYMHQBZVJAERGE-IIHGDPFSSA-N
XLogP4.62
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.62
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

(2R)-N-[(4-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 793131
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 137122722
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422
N-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 135683737
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 135400268
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide
CID 135579888
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
2-amino-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 164718436
(2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide
CID 137051493

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide?
The IUPAC name of (2S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide (CID 135958667) is (2S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide?
The canonical SMILES for (2S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide is COc1cc(/C=N\NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc(Br)c1O.
What is the InChIKey of (2S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide?
The InChIKey is OYMHQBZVJAERGE-IIHGDPFSSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-13(2)9-15-5-7-17(8-6-15)14(3)21(26)24-23-12-16-10-18(22)20(25)19(11-16)27-4/h5-8,10-14,25H,9H2,1-4H3,(H,24,26)/b23-12-/t14-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide?
(2S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 433.35 g/mol, XLogP of 4.62, 7 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-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 135958667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).