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

C24H22BrN3O5 — CID 19060897

IUPACN-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22BrN3O5/c1-3-32-22-13-18(14-26-27-24(29)20-7-5-4-6-16(20)2)12-21(25)23(22)33-15-17-8-10-19(11-9-17)28(30)31/h4-14H,3,15H2,1-2H3,(H,27,29)/b26-14+
InChIKeyNKLBHGXSDKXQFY-VULFUBBASA-N
MW512.36 g/mol
LogP5.41
Rot. Bonds9

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

N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide (PubChem CID 19060897) has the molecular formula C24H22BrN3O5 and a molecular weight of 512.36 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
PubChem CID19060897
Molecular FormulaC24H22BrN3O5
Molecular Weight512.36 g/mol
Exact Mass511.07
IUPAC NameN-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22BrN3O5/c1-3-32-22-13-18(14-26-27-24(29)20-7-5-4-6-16(20)2)12-21(25)23(22)33-15-17-8-10-19(11-9-17)28(30)31/h4-14H,3,15H2,1-2H3,(H,27,29)/b26-14+
InChIKeyNKLBHGXSDKXQFY-VULFUBBASA-N
XLogP5.41
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.36
LogP ≤ 55.41
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'}

Analyze N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide
CID 19060893
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246199
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126367562
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 19060851
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-bromophenyl)acetamide
CID 98050578
2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126389668
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309627
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126333114
N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 98050402
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 124558998
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 3997670

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide?
The IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide (CID 19060897) is N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide?
The canonical SMILES for N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide is CCOc1cc(/C=N/NC(=O)c2ccccc2C)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-methylbenzamide?
The InChIKey is NKLBHGXSDKXQFY-VULFUBBASA-N. The full InChI is InChI=1S/C24H22BrN3O5/c1-3-32-22-13-18(14-26-27-24(29)20-7-5-4-6-16(20)2)12-21(25)23(22)33-15-17-8-10-19(11-9-17)28(30)31/h4-14H,3,15H2,1-2H3,(H,27,29)/b26-14+.
What are the key properties of N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide?
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide has a molecular weight of 512.36 g/mol, XLogP of 5.41, 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-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide is sourced from PubChem (CID 19060897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).