N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide

C24H21Br2N3O5 — CID 98050578

IUPACN-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccc(Br)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H21Br2N3O5/c1-2-33-22-12-18(14-27-28-23(30)13-16-3-7-19(25)8-4-16)11-21(26)24(22)34-15-17-5-9-20(10-6-17)29(31)32/h3-12,14H,2,13,15H2,1H3,(H,28,30)/b27-14+
InChIKeyIOTRTVOEPKHYLC-MZJWZYIUSA-N
MW591.26 g/mol
LogP5.79
Rot. Bonds10

About N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide

N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide (PubChem CID 98050578) has the molecular formula C24H21Br2N3O5 and a molecular weight of 591.26 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide
PubChem CID98050578
Molecular FormulaC24H21Br2N3O5
Molecular Weight591.26 g/mol
Exact Mass588.98
IUPAC NameN-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccc(Br)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H21Br2N3O5/c1-2-33-22-12-18(14-27-28-23(30)13-16-3-7-19(25)8-4-16)11-21(26)24(22)34-15-17-5-9-20(10-6-17)29(31)32/h3-12,14H,2,13,15H2,1H3,(H,28,30)/b27-14+
InChIKeyIOTRTVOEPKHYLC-MZJWZYIUSA-N
XLogP5.79
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.26
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126370960
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126367562
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 124558998
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 46738478
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061311
2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126389668
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246199
2-(4-bromophenyl)-N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19061266
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 19060897
N-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 98050694
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309627
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126253071

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide?
The IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide (CID 98050578) is N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide.
What is the SMILES notation for N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide?
The canonical SMILES for N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide is CCOc1cc(/C=N/NC(=O)Cc2ccc(Br)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide?
The InChIKey is IOTRTVOEPKHYLC-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H21Br2N3O5/c1-2-33-22-12-18(14-27-28-23(30)13-16-3-7-19(25)8-4-16)11-21(26)24(22)34-15-17-5-9-20(10-6-17)29(31)32/h3-12,14H,2,13,15H2,1H3,(H,28,30)/b27-14+.
What are the key properties of N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide?
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide has a molecular weight of 591.26 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide is sourced from PubChem (CID 98050578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).