(4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide

C20H23BrN2O4 — CID 94833771

IUPAC(4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide
SMILESCCOc1c(Br)cc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)cc1OC
InChIInChI=1S/C20H23BrN2O4/c1-3-27-20-16(21)11-14(12-18(20)26-2)13-22-23-19(25)10-9-17(24)15-7-5-4-6-8-15/h4-8,11-13,17,24H,3,9-10H2,1-2H3,(H,23,25)/b22-13-/t17-/m0/s1
InChIKeyVCOVEZQKMYPHNX-RIWZNOJBSA-N
MW435.32 g/mol
LogP3.82
Rot. Bonds9

About (4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide

(4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide (PubChem CID 94833771) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is (4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide.

Molecular Properties

Compound Name(4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide
PubChem CID94833771
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Name(4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide
SMILESCCOc1c(Br)cc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)cc1OC
InChIInChI=1S/C20H23BrN2O4/c1-3-27-20-16(21)11-14(12-18(20)26-2)13-22-23-19(25)10-9-17(24)15-7-5-4-6-8-15/h4-8,11-13,17,24H,3,9-10H2,1-2H3,(H,23,25)/b22-13-/t17-/m0/s1
InChIKeyVCOVEZQKMYPHNX-RIWZNOJBSA-N
XLogP3.82
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.82
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-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 21379985
(4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide
CID 94833769
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3623426
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 93066684
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 19190538
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19190612
4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide
CID 19208172
2-amino-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]benzamide
CID 110512103
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 21379926
2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126010842
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 19190528

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide?
The IUPAC name of (4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide (CID 94833771) is (4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide.
What is the SMILES notation for (4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide?
The canonical SMILES for (4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide is CCOc1c(Br)cc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)cc1OC.
What is the InChIKey of (4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide?
The InChIKey is VCOVEZQKMYPHNX-RIWZNOJBSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-3-27-20-16(21)11-14(12-18(20)26-2)13-22-23-19(25)10-9-17(24)15-7-5-4-6-8-15/h4-8,11-13,17,24H,3,9-10H2,1-2H3,(H,23,25)/b22-13-/t17-/m0/s1.
What are the key properties of (4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide?
(4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide has a molecular weight of 435.32 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide is sourced from PubChem (CID 94833771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).