2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide

C23H21BrIN3O3 — CID 126362656

IUPAC2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CNc2ccc(Br)cc2)cc(I)c1OCc1ccccc1
InChIInChI=1S/C23H21BrIN3O3/c1-30-21-12-17(11-20(25)23(21)31-15-16-5-3-2-4-6-16)13-27-28-22(29)14-26-19-9-7-18(24)8-10-19/h2-13,26H,14-15H2,1H3,(H,28,29)/b27-13-
InChIKeyIYWYIJKSWJHKOV-WKIKZPBSSA-N
MW594.25 g/mol
LogP5.20
Rot. Bonds9

About 2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide

2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 126362656) has the molecular formula C23H21BrIN3O3 and a molecular weight of 594.25 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID126362656
Molecular FormulaC23H21BrIN3O3
Molecular Weight594.25 g/mol
Exact Mass592.98
IUPAC Name2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CNc2ccc(Br)cc2)cc(I)c1OCc1ccccc1
InChIInChI=1S/C23H21BrIN3O3/c1-30-21-12-17(11-20(25)23(21)31-15-16-5-3-2-4-6-16)13-27-28-22(29)14-26-19-9-7-18(24)8-10-19/h2-13,26H,14-15H2,1H3,(H,28,29)/b27-13-
InChIKeyIYWYIJKSWJHKOV-WKIKZPBSSA-N
XLogP5.20
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.25
LogP ≤ 55.20
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'}

Analyze 2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-anilino-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide
CID 126380581
2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126361542
2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide
CID 126368878
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126368738
N-[(Z)-(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126348826
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126262498
2-(4-bromophenyl)-N-[(Z)-(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19061261
N-[(E)-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126210731
2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 126370173
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 126364183
2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126370242
2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 99665428

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (CID 126362656) is 2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CNc2ccc(Br)cc2)cc(I)c1OCc1ccccc1.
What is the InChIKey of 2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is IYWYIJKSWJHKOV-WKIKZPBSSA-N. The full InChI is InChI=1S/C23H21BrIN3O3/c1-30-21-12-17(11-20(25)23(21)31-15-16-5-3-2-4-6-16)13-27-28-22(29)14-26-19-9-7-18(24)8-10-19/h2-13,26H,14-15H2,1H3,(H,28,29)/b27-13-.
What are the key properties of 2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 594.25 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126362656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).