N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide

C24H20Br2FN3O4 — CID 3293793

IUPACN'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
SMILESCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C24H20Br2FN3O4/c1-33-21-11-16(10-20(26)24(21)34-14-15-2-4-17(25)5-3-15)13-28-30-23(32)12-22(31)29-19-8-6-18(27)7-9-19/h2-11,13H,12,14H2,1H3,(H,29,31)(H,30,32)
InChIKeyUBQQXSVUVBDZIK-UHFFFAOYSA-N
MW593.25 g/mol
LogP5.42
Rot. Bonds9

About N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide

N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide (PubChem CID 3293793) has the molecular formula C24H20Br2FN3O4 and a molecular weight of 593.25 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
PubChem CID3293793
Molecular FormulaC24H20Br2FN3O4
Molecular Weight593.25 g/mol
Exact Mass590.98
IUPAC NameN'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
SMILESCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C24H20Br2FN3O4/c1-33-21-11-16(10-20(26)24(21)34-14-15-2-4-17(25)5-3-15)13-28-30-23(32)12-22(31)29-19-8-6-18(27)7-9-19/h2-11,13H,12,14H2,1H3,(H,29,31)(H,30,32)
InChIKeyUBQQXSVUVBDZIK-UHFFFAOYSA-N
XLogP5.42
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.25
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126368738
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide
CID 4533761
N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248618
N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248504
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3269751
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5010990
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4552936
2-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide
CID 126381474
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 3273860
N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 4238343
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3966559
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126237319

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide?
The IUPAC name of N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide (CID 3293793) is N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide?
The canonical SMILES for N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide is COc1cc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc(Br)c1OCc1ccc(Br)cc1.
What is the InChIKey of N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide?
The InChIKey is UBQQXSVUVBDZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Br2FN3O4/c1-33-21-11-16(10-20(26)24(21)34-14-15-2-4-17(25)5-3-15)13-28-30-23(32)12-22(31)29-19-8-6-18(27)7-9-19/h2-11,13H,12,14H2,1H3,(H,29,31)(H,30,32).
What are the key properties of N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide?
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide has a molecular weight of 593.25 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide is sourced from PubChem (CID 3293793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).