4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide

C20H23BrN4O4 — CID 6909100

IUPAC4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(N)cc2)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C20H23BrN4O4/c1-4-28-17-10-13(9-16(21)19(17)29-12-18(26)25(2)3)11-23-24-20(27)14-5-7-15(22)8-6-14/h5-11H,4,12,22H2,1-3H3,(H,24,27)/b23-11+
InChIKeyUEJPQLVIUPVLLL-FOKLQQMPSA-N
MW463.33 g/mol
LogP2.66
Rot. Bonds8

About 4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide

4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide (PubChem CID 6909100) has the molecular formula C20H23BrN4O4 and a molecular weight of 463.33 g/mol. Its IUPAC name is 4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
PubChem CID6909100
Molecular FormulaC20H23BrN4O4
Molecular Weight463.33 g/mol
Exact Mass462.09
IUPAC Name4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(N)cc2)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C20H23BrN4O4/c1-4-28-17-10-13(9-16(21)19(17)29-12-18(26)25(2)3)11-23-24-20(27)14-5-7-15(22)8-6-14/h5-11H,4,12,22H2,1-3H3,(H,24,27)/b23-11+
InChIKeyUEJPQLVIUPVLLL-FOKLQQMPSA-N
XLogP2.66
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide (CID 6909100) is 4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide is CCOc1cc(/C=N/NC(=O)c2ccc(N)cc2)cc(Br)c1OCC(=O)N(C)C.
What is the InChIKey of 4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The InChIKey is UEJPQLVIUPVLLL-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H23BrN4O4/c1-4-28-17-10-13(9-16(21)19(17)29-12-18(26)25(2)3)11-23-24-20(27)14-5-7-15(22)8-6-14/h5-11H,4,12,22H2,1-3H3,(H,24,27)/b23-11+.
What are the key properties of 4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide has a molecular weight of 463.33 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 6909100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).