2-bromo-N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

C22H18BrN3O3 — CID 6876667

IUPAC2-bromo-N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1ccccc1/C=N/NC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H18BrN3O3/c1-29-20-9-5-2-6-16(20)14-24-26-21(27)15-10-12-17(13-11-15)25-22(28)18-7-3-4-8-19(18)23/h2-14H,1H3,(H,25,28)(H,26,27)/b24-14+
InChIKeyYJZNEIPVEUICFN-ZVHZXABRSA-N
MW452.31 g/mol
LogP4.47
Rot. Bonds6

About 2-bromo-N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

2-bromo-N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 6876667) has the molecular formula C22H18BrN3O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is 2-bromo-N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID6876667
Molecular FormulaC22H18BrN3O3
Molecular Weight452.31 g/mol
Exact Mass451.05
IUPAC Name2-bromo-N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1ccccc1/C=N/NC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H18BrN3O3/c1-29-20-9-5-2-6-16(20)14-24-26-21(27)15-10-12-17(13-11-15)25-22(28)18-7-3-4-8-19(18)23/h2-14H,1H3,(H,25,28)(H,26,27)/b24-14+
InChIKeyYJZNEIPVEUICFN-ZVHZXABRSA-N
XLogP4.47
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-bromo-N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (CID 6876667) is 2-bromo-N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is COc1ccccc1/C=N/NC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is YJZNEIPVEUICFN-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H18BrN3O3/c1-29-20-9-5-2-6-16(20)14-24-26-21(27)15-10-12-17(13-11-15)25-22(28)18-7-3-4-8-19(18)23/h2-14H,1H3,(H,25,28)(H,26,27)/b24-14+.
What are the key properties of 2-bromo-N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
2-bromo-N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 452.31 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 6876667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).