N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide

C24H18BrFN4O3 — CID 3362737

IUPACN'-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
SMILESN#Cc1ccccc1COc1ccc(C=NNC(=O)CC(=O)Nc2ccccc2F)cc1Br
InChIInChI=1S/C24H18BrFN4O3/c25-19-11-16(9-10-22(19)33-15-18-6-2-1-5-17(18)13-27)14-28-30-24(32)12-23(31)29-21-8-4-3-7-20(21)26/h1-11,14H,12,15H2,(H,29,31)(H,30,32)
InChIKeySGQHYLWTNBWKRS-UHFFFAOYSA-N
MW509.34 g/mol
LogP4.52
Rot. Bonds8

About N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide

N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide (PubChem CID 3362737) has the molecular formula C24H18BrFN4O3 and a molecular weight of 509.34 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
PubChem CID3362737
Molecular FormulaC24H18BrFN4O3
Molecular Weight509.34 g/mol
Exact Mass508.05
IUPAC NameN'-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
SMILESN#Cc1ccccc1COc1ccc(C=NNC(=O)CC(=O)Nc2ccccc2F)cc1Br
InChIInChI=1S/C24H18BrFN4O3/c25-19-11-16(9-10-22(19)33-15-18-6-2-1-5-17(18)13-27)14-28-30-24(32)12-23(31)29-21-8-4-3-7-20(21)26/h1-11,14H,12,15H2,(H,29,31)(H,30,32)
InChIKeySGQHYLWTNBWKRS-UHFFFAOYSA-N
XLogP4.52
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.34
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide?
The IUPAC name of N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide (CID 3362737) is N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide?
The canonical SMILES for N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide is N#Cc1ccccc1COc1ccc(C=NNC(=O)CC(=O)Nc2ccccc2F)cc1Br.
What is the InChIKey of N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide?
The InChIKey is SGQHYLWTNBWKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrFN4O3/c25-19-11-16(9-10-22(19)33-15-18-6-2-1-5-17(18)13-27)14-28-30-24(32)12-23(31)29-21-8-4-3-7-20(21)26/h1-11,14H,12,15H2,(H,29,31)(H,30,32).
What are the key properties of N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide?
N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide has a molecular weight of 509.34 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide is sourced from PubChem (CID 3362737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).