4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide

C22H24BrN3O5 — CID 126020485

IUPAC4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C22H24BrN3O5/c1-2-30-20-13-16(14-24-25-22(28)17-4-6-18(23)7-5-17)3-8-19(20)31-15-21(27)26-9-11-29-12-10-26/h3-8,13-14H,2,9-12,15H2,1H3,(H,25,28)/b24-14+
InChIKeyOICATCIPKHOMNQ-ZVHZXABRSA-N
MW490.35 g/mol
LogP2.85
Rot. Bonds8

About 4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide

4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide (PubChem CID 126020485) has the molecular formula C22H24BrN3O5 and a molecular weight of 490.35 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
PubChem CID126020485
Molecular FormulaC22H24BrN3O5
Molecular Weight490.35 g/mol
Exact Mass489.09
IUPAC Name4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C22H24BrN3O5/c1-2-30-20-13-16(14-24-25-22(28)17-4-6-18(23)7-5-17)3-8-19(20)31-15-21(27)26-9-11-29-12-10-26/h3-8,13-14H,2,9-12,15H2,1H3,(H,25,28)/b24-14+
InChIKeyOICATCIPKHOMNQ-ZVHZXABRSA-N
XLogP2.85
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 52.85
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

N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 126383669
4-fluoro-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 9016723
N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 126018159
(3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126260914
2-[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 91689789
4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 126025224
N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]naphthalene-2-carboxamide
CID 6058236
3,4-dichloro-N-[1-[(2Z)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6037597
3-methoxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 126023239
3,5-dibromo-2-hydroxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 126019355
4-bromo-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 1249575
3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 5169130

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide (CID 126020485) is 4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide is CCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide?
The InChIKey is OICATCIPKHOMNQ-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H24BrN3O5/c1-2-30-20-13-16(14-24-25-22(28)17-4-6-18(23)7-5-17)3-8-19(20)31-15-21(27)26-9-11-29-12-10-26/h3-8,13-14H,2,9-12,15H2,1H3,(H,25,28)/b24-14+.
What are the key properties of 4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide?
4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide has a molecular weight of 490.35 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126020485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).