N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide

C18H18BrN3O3 — CID 8900503

IUPACN'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
SMILESCOc1ccc(/C=N\NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc1Br
InChIInChI=1S/C18H18BrN3O3/c1-12(14-6-4-3-5-7-14)21-17(23)18(24)22-20-11-13-8-9-16(25-2)15(19)10-13/h3-12H,1-2H3,(H,21,23)(H,22,24)/b20-11-/t12-/m0/s1
InChIKeyOXOLTJQAMKJTDQ-OEKFUPINSA-N
MW404.26 g/mol
LogP2.79
Rot. Bonds5

About N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide

N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide (PubChem CID 8900503) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
PubChem CID8900503
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC NameN'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
SMILESCOc1ccc(/C=N\NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc1Br
InChIInChI=1S/C18H18BrN3O3/c1-12(14-6-4-3-5-7-14)21-17(23)18(24)22-20-11-13-8-9-16(25-2)15(19)10-13/h3-12H,1-2H3,(H,21,23)(H,22,24)/b20-11-/t12-/m0/s1
InChIKeyOXOLTJQAMKJTDQ-OEKFUPINSA-N
XLogP2.79
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 135699327
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 8901068
N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8932047
N'-[(Z)-(4-hydroxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 136793174
2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate
CID 8897754
N'-[(4-fluorophenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 3105349
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 4116439
2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8990088
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-[1-(4-methoxyphenyl)ethyl]oxamide
CID 135411994
N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 135813876
N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 135827951
N'-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 136802239

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide?
The IUPAC name of N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide (CID 8900503) is N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide.
What is the SMILES notation for N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide?
The canonical SMILES for N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide is COc1ccc(/C=N\NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc1Br.
What is the InChIKey of N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide?
The InChIKey is OXOLTJQAMKJTDQ-OEKFUPINSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-12(14-6-4-3-5-7-14)21-17(23)18(24)22-20-11-13-8-9-16(25-2)15(19)10-13/h3-12H,1-2H3,(H,21,23)(H,22,24)/b20-11-/t12-/m0/s1.
What are the key properties of N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide?
N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide has a molecular weight of 404.26 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide is sourced from PubChem (CID 8900503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).