N-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide

C23H18BrCl2N3O3 — CID 3294440

IUPACN-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide
SMILESO=C(CC(=O)Nc1ccccc1Br)NN=Cc1cc(Cl)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C23H18BrCl2N3O3/c24-19-6-1-2-7-20(19)28-22(30)12-23(31)29-27-13-16-11-18(26)8-9-21(16)32-14-15-4-3-5-17(25)10-15/h1-11,13H,12,14H2,(H,28,30)(H,29,31)
InChIKeyDDAWTNBLDVOICN-UHFFFAOYSA-N
MW535.23 g/mol
LogP5.81
Rot. Bonds8

About N-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide

N-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide (PubChem CID 3294440) has the molecular formula C23H18BrCl2N3O3 and a molecular weight of 535.23 g/mol. Its IUPAC name is N-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide
PubChem CID3294440
Molecular FormulaC23H18BrCl2N3O3
Molecular Weight535.23 g/mol
Exact Mass532.99
IUPAC NameN-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide
SMILESO=C(CC(=O)Nc1ccccc1Br)NN=Cc1cc(Cl)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C23H18BrCl2N3O3/c24-19-6-1-2-7-20(19)28-22(30)12-23(31)29-27-13-16-11-18(26)8-9-21(16)32-14-15-4-3-5-17(25)10-15/h1-11,13H,12,14H2,(H,28,30)(H,29,31)
InChIKeyDDAWTNBLDVOICN-UHFFFAOYSA-N
XLogP5.81
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.23
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3323945
N-(2-bromophenyl)-N'-[(5-chloro-2-ethoxyphenyl)methylideneamino]propanediamide
CID 5206376
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide
CID 3274983
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3656998
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 4300034
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3589426
N'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 4215625
N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 3580196
N-[(E)-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 21379993
N-[(E)-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 99944538
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5029498
N-(2-chlorophenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 3569452

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide?
The IUPAC name of N-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide (CID 3294440) is N-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide.
What is the SMILES notation for N-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide?
The canonical SMILES for N-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide is O=C(CC(=O)Nc1ccccc1Br)NN=Cc1cc(Cl)ccc1OCc1cccc(Cl)c1.
What is the InChIKey of N-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide?
The InChIKey is DDAWTNBLDVOICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrCl2N3O3/c24-19-6-1-2-7-20(19)28-22(30)12-23(31)29-27-13-16-11-18(26)8-9-21(16)32-14-15-4-3-5-17(25)10-15/h1-11,13H,12,14H2,(H,28,30)(H,29,31).
What are the key properties of N-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide?
N-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide has a molecular weight of 535.23 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide is sourced from PubChem (CID 3294440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).