N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide

C21H26BrN3O4 — CID 59185959

IUPACN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide
SMILESCCOC(C(=O)N/N=C/c1cc(Br)c(OC)c(OC)c1)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H26BrN3O4/c1-6-29-19(15-7-9-16(10-8-15)25(2)3)21(26)24-23-13-14-11-17(22)20(28-5)18(12-14)27-4/h7-13,19H,6H2,1-5H3,(H,24,26)/b23-13+
InChIKeyQNTMOMJUSIMOIW-YDZHTSKRSA-N
MW464.36 g/mol
LogP3.76
Rot. Bonds9

About N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide

N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide (PubChem CID 59185959) has the molecular formula C21H26BrN3O4 and a molecular weight of 464.36 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide
PubChem CID59185959
Molecular FormulaC21H26BrN3O4
Molecular Weight464.36 g/mol
Exact Mass463.11
IUPAC NameN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide
SMILESCCOC(C(=O)N/N=C/c1cc(Br)c(OC)c(OC)c1)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H26BrN3O4/c1-6-29-19(15-7-9-16(10-8-15)25(2)3)21(26)24-23-13-14-11-17(22)20(28-5)18(12-14)27-4/h7-13,19H,6H2,1-5H3,(H,24,26)/b23-13+
InChIKeyQNTMOMJUSIMOIW-YDZHTSKRSA-N
XLogP3.76
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen
CID 143939286
3-bromo-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-ethoxy-5-methoxybenzamide
CID 9259628
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 21379985
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
CID 72537620
2-methoxy-2-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 17389304
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
CID 72537591
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126320857
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19190612
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 5138662
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658848
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]methanamine
CID 110507338
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(4-phenylphenoxy)propanamide
CID 19208314

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide?
The IUPAC name of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide (CID 59185959) is N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide.
What is the SMILES notation for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide?
The canonical SMILES for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide is CCOC(C(=O)N/N=C/c1cc(Br)c(OC)c(OC)c1)c1ccc(N(C)C)cc1.
What is the InChIKey of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide?
The InChIKey is QNTMOMJUSIMOIW-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H26BrN3O4/c1-6-29-19(15-7-9-16(10-8-15)25(2)3)21(26)24-23-13-14-11-17(22)20(28-5)18(12-14)27-4/h7-13,19H,6H2,1-5H3,(H,24,26)/b23-13+.
What are the key properties of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide?
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide has a molecular weight of 464.36 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide is sourced from PubChem (CID 59185959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).