N-[(Z)-(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)acetamide

C17H17BrIN3O3 — CID 5498614

IUPACN-[(Z)-(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)acetamide
SMILESCOc1c(O)cc(/C=N\NC(=O)CNc2ccc(I)c(C)c2)cc1Br
InChIInChI=1S/C17H17BrIN3O3/c1-10-5-12(3-4-14(10)19)20-9-16(24)22-21-8-11-6-13(18)17(25-2)15(23)7-11/h3-8,20,23H,9H2,1-2H3,(H,22,24)/b21-8-
InChIKeyNIHGKBJUBIUBAB-WNFQYIGGSA-N
MW518.15 g/mol
LogP3.64
Rot. Bonds6

About N-[(Z)-(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)acetamide

N-[(Z)-(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)acetamide (PubChem CID 5498614) has the molecular formula C17H17BrIN3O3 and a molecular weight of 518.15 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)acetamide
PubChem CID5498614
Molecular FormulaC17H17BrIN3O3
Molecular Weight518.15 g/mol
Exact Mass516.95
IUPAC NameN-[(Z)-(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)acetamide
SMILESCOc1c(O)cc(/C=N\NC(=O)CNc2ccc(I)c(C)c2)cc1Br
InChIInChI=1S/C17H17BrIN3O3/c1-10-5-12(3-4-14(10)19)20-9-16(24)22-21-8-11-6-13(18)17(25-2)15(23)7-11/h3-8,20,23H,9H2,1-2H3,(H,22,24)/b21-8-
InChIKeyNIHGKBJUBIUBAB-WNFQYIGGSA-N
XLogP3.64
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.15
LogP ≤ 53.64
H-Bond Donors ≤ 53
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-[(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 4991681
N-[(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 3675951
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135515696
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 126274682
2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide
CID 126368878
2-(3,4-dimethylanilino)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]acetamide
CID 135788625
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 5174740
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-chloroanilino)acetamide
CID 136697648
N-[(Z)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 71066400
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 1268496
2-(anthracen-2-ylamino)-N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]acetamide
CID 59770955
2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126370242

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)acetamide?
The IUPAC name of N-[(Z)-(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)acetamide (CID 5498614) is N-[(Z)-(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)acetamide is COc1c(O)cc(/C=N\NC(=O)CNc2ccc(I)c(C)c2)cc1Br.
What is the InChIKey of N-[(Z)-(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)acetamide?
The InChIKey is NIHGKBJUBIUBAB-WNFQYIGGSA-N. The full InChI is InChI=1S/C17H17BrIN3O3/c1-10-5-12(3-4-14(10)19)20-9-16(24)22-21-8-11-6-13(18)17(25-2)15(23)7-11/h3-8,20,23H,9H2,1-2H3,(H,22,24)/b21-8-.
What are the key properties of N-[(Z)-(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)acetamide?
N-[(Z)-(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)acetamide has a molecular weight of 518.15 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)acetamide is sourced from PubChem (CID 5498614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).