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

C25H20BrFN4O3 — CID 3430142

IUPACN-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
SMILESCC(C(=O)NN=Cc1ccc(OCc2ccccc2C#N)c(Br)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C25H20BrFN4O3/c1-16(24(32)30-22-9-5-4-8-21(22)27)25(33)31-29-14-17-10-11-23(20(26)12-17)34-15-19-7-3-2-6-18(19)13-28/h2-12,14,16H,15H2,1H3,(H,30,32)(H,31,33)
InChIKeyLCDXTFUPEFOVJO-UHFFFAOYSA-N
MW523.36 g/mol
LogP4.76
Rot. Bonds8

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

N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide (PubChem CID 3430142) has the molecular formula C25H20BrFN4O3 and a molecular weight of 523.36 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
PubChem CID3430142
Molecular FormulaC25H20BrFN4O3
Molecular Weight523.36 g/mol
Exact Mass522.07
IUPAC NameN-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
SMILESCC(C(=O)NN=Cc1ccc(OCc2ccccc2C#N)c(Br)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C25H20BrFN4O3/c1-16(24(32)30-22-9-5-4-8-21(22)27)25(33)31-29-14-17-10-11-23(20(26)12-17)34-15-19-7-3-2-6-18(19)13-28/h2-12,14,16H,15H2,1H3,(H,30,32)(H,31,33)
InChIKeyLCDXTFUPEFOVJO-UHFFFAOYSA-N
XLogP4.76
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.36
LogP ≤ 54.76
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)-2-methylpropanediamide?
The IUPAC name of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide (CID 3430142) is N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide.
What is the SMILES notation for N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?
The canonical SMILES for N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide is CC(C(=O)NN=Cc1ccc(OCc2ccccc2C#N)c(Br)c1)C(=O)Nc1ccccc1F.
What is the InChIKey of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?
The InChIKey is LCDXTFUPEFOVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN4O3/c1-16(24(32)30-22-9-5-4-8-21(22)27)25(33)31-29-14-17-10-11-23(20(26)12-17)34-15-19-7-3-2-6-18(19)13-28/h2-12,14,16H,15H2,1H3,(H,30,32)(H,31,33).
What are the key properties of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide has a molecular weight of 523.36 g/mol, XLogP of 4.76, 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)-2-methylpropanediamide is sourced from PubChem (CID 3430142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).