N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide

C19H21BrIN3O3 — CID 126274682

IUPACN-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
SMILESCCOc1cc(/C=N\NC(=O)CNc2ccc(I)cc2)cc(Br)c1OCC
InChIInChI=1S/C19H21BrIN3O3/c1-3-26-17-10-13(9-16(20)19(17)27-4-2)11-23-24-18(25)12-22-15-7-5-14(21)6-8-15/h5-11,22H,3-4,12H2,1-2H3,(H,24,25)/b23-11-
InChIKeyUXCSWBUPHVDCPX-KSEXSDGBSA-N
MW546.20 g/mol
LogP4.41
Rot. Bonds9

About N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide

N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide (PubChem CID 126274682) has the molecular formula C19H21BrIN3O3 and a molecular weight of 546.20 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
PubChem CID126274682
Molecular FormulaC19H21BrIN3O3
Molecular Weight546.20 g/mol
Exact Mass544.98
IUPAC NameN-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
SMILESCCOc1cc(/C=N\NC(=O)CNc2ccc(I)cc2)cc(Br)c1OCC
InChIInChI=1S/C19H21BrIN3O3/c1-3-26-17-10-13(9-16(20)19(17)27-4-2)11-23-24-18(25)12-22-15-7-5-14(21)6-8-15/h5-11,22H,3-4,12H2,1-2H3,(H,24,25)/b23-11-
InChIKeyUXCSWBUPHVDCPX-KSEXSDGBSA-N
XLogP4.41
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.20
LogP ≤ 54.41
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

2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide
CID 126368878
2-anilino-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide
CID 126386466
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135419694
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide
CID 126349823
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chloroanilino)acetamide
CID 126370489
N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 126049956
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 4017540
2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126389668
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4552936
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 126257098
2-(3-bromoanilino)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136670369
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126196260

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide?
The IUPAC name of N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide (CID 126274682) is N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide is CCOc1cc(/C=N\NC(=O)CNc2ccc(I)cc2)cc(Br)c1OCC.
What is the InChIKey of N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide?
The InChIKey is UXCSWBUPHVDCPX-KSEXSDGBSA-N. The full InChI is InChI=1S/C19H21BrIN3O3/c1-3-26-17-10-13(9-16(20)19(17)27-4-2)11-23-24-18(25)12-22-15-7-5-14(21)6-8-15/h5-11,22H,3-4,12H2,1-2H3,(H,24,25)/b23-11-.
What are the key properties of N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide?
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide has a molecular weight of 546.20 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide is sourced from PubChem (CID 126274682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).