N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide

C17H17BrIN3O3 — CID 98097976

IUPACN-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
SMILESCOc1cc(OC)c(/C=N\NC(=O)CNc2ccc(I)cc2)cc1Br
InChIInChI=1S/C17H17BrIN3O3/c1-24-15-8-16(25-2)14(18)7-11(15)9-21-22-17(23)10-20-13-5-3-12(19)4-6-13/h3-9,20H,10H2,1-2H3,(H,22,23)/b21-9-
InChIKeyXBYBVQRWBURPLC-NKVSQWTQSA-N
MW518.15 g/mol
LogP3.63
Rot. Bonds7

About N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide

N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide (PubChem CID 98097976) has the molecular formula C17H17BrIN3O3 and a molecular weight of 518.15 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
PubChem CID98097976
Molecular FormulaC17H17BrIN3O3
Molecular Weight518.15 g/mol
Exact Mass516.95
IUPAC NameN-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
SMILESCOc1cc(OC)c(/C=N\NC(=O)CNc2ccc(I)cc2)cc1Br
InChIInChI=1S/C17H17BrIN3O3/c1-24-15-8-16(25-2)14(18)7-11(15)9-21-22-17(23)10-20-13-5-3-12(19)4-6-13/h3-9,20H,10H2,1-2H3,(H,22,23)/b21-9-
InChIKeyXBYBVQRWBURPLC-NKVSQWTQSA-N
XLogP3.63
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.15
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 4086824
N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 3885951
2-anilino-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 2824721
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)acetamide
CID 4573568
N-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide
CID 6877091
2-(4-iodoanilino)-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 1243754
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 126272280
2-anilino-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
CID 126393565
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 126274682
N-[(2,4-dimethoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 871407
N-[(Z)-(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 137022207
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135678709

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide?
The IUPAC name of N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide (CID 98097976) is N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide?
The canonical SMILES for N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide is COc1cc(OC)c(/C=N\NC(=O)CNc2ccc(I)cc2)cc1Br.
What is the InChIKey of N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide?
The InChIKey is XBYBVQRWBURPLC-NKVSQWTQSA-N. The full InChI is InChI=1S/C17H17BrIN3O3/c1-24-15-8-16(25-2)14(18)7-11(15)9-21-22-17(23)10-20-13-5-3-12(19)4-6-13/h3-9,20H,10H2,1-2H3,(H,22,23)/b21-9-.
What are the key properties of N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide?
N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide has a molecular weight of 518.15 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide is sourced from PubChem (CID 98097976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).