N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide

C24H24BrN3O3 — CID 56642833

IUPACN-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide
SMILESCOc1ccc(NC(C)C(=O)N/N=C/c2ccccc2OCc2cccc(Br)c2)cc1
InChIInChI=1S/C24H24BrN3O3/c1-17(27-21-10-12-22(30-2)13-11-21)24(29)28-26-15-19-7-3-4-9-23(19)31-16-18-6-5-8-20(25)14-18/h3-15,17,27H,16H2,1-2H3,(H,28,29)/b26-15+
InChIKeyQMOIYTIUVMMHAZ-CVKSISIWSA-N
MW482.38 g/mol
LogP4.99
Rot. Bonds9

About N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide

N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide (PubChem CID 56642833) has the molecular formula C24H24BrN3O3 and a molecular weight of 482.38 g/mol. Its IUPAC name is N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide.

Molecular Properties

Compound NameN-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide
PubChem CID56642833
Molecular FormulaC24H24BrN3O3
Molecular Weight482.38 g/mol
Exact Mass481.10
IUPAC NameN-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide
SMILESCOc1ccc(NC(C)C(=O)N/N=C/c2ccccc2OCc2cccc(Br)c2)cc1
InChIInChI=1S/C24H24BrN3O3/c1-17(27-21-10-12-22(30-2)13-11-21)24(29)28-26-15-19-7-3-4-9-23(19)31-16-18-6-5-8-20(25)14-18/h3-15,17,27H,16H2,1-2H3,(H,28,29)/b26-15+
InChIKeyQMOIYTIUVMMHAZ-CVKSISIWSA-N
XLogP4.99
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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 N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide?
The IUPAC name of N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide (CID 56642833) is N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide.
What is the SMILES notation for N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide?
The canonical SMILES for N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide is COc1ccc(NC(C)C(=O)N/N=C/c2ccccc2OCc2cccc(Br)c2)cc1.
What is the InChIKey of N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide?
The InChIKey is QMOIYTIUVMMHAZ-CVKSISIWSA-N. The full InChI is InChI=1S/C24H24BrN3O3/c1-17(27-21-10-12-22(30-2)13-11-21)24(29)28-26-15-19-7-3-4-9-23(19)31-16-18-6-5-8-20(25)14-18/h3-15,17,27H,16H2,1-2H3,(H,28,29)/b26-15+.
What are the key properties of N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide?
N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide has a molecular weight of 482.38 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide is sourced from PubChem (CID 56642833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).