N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide

C24H22BrN3O4 — CID 46495375

IUPACN-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C24H22BrN3O4/c1-31-22-10-6-5-9-20(22)24(30)26-15-23(29)28-27-14-18-13-19(25)11-12-21(18)32-16-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,26,30)(H,28,29)/b27-14+
InChIKeyNXPJPYRNLGUSOF-MZJWZYIUSA-N
MW496.36 g/mol
LogP3.92
Rot. Bonds9

About N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide

N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide (PubChem CID 46495375) has the molecular formula C24H22BrN3O4 and a molecular weight of 496.36 g/mol. Its IUPAC name is N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
PubChem CID46495375
Molecular FormulaC24H22BrN3O4
Molecular Weight496.36 g/mol
Exact Mass495.08
IUPAC NameN-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C24H22BrN3O4/c1-31-22-10-6-5-9-20(22)24(30)26-15-23(29)28-27-14-18-13-19(25)11-12-21(18)32-16-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,26,30)(H,28,29)/b27-14+
InChIKeyNXPJPYRNLGUSOF-MZJWZYIUSA-N
XLogP3.92
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide?
The IUPAC name of N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide (CID 46495375) is N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide.
What is the SMILES notation for N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide?
The canonical SMILES for N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide?
The InChIKey is NXPJPYRNLGUSOF-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H22BrN3O4/c1-31-22-10-6-5-9-20(22)24(30)26-15-23(29)28-27-14-18-13-19(25)11-12-21(18)32-16-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,26,30)(H,28,29)/b27-14+.
What are the key properties of N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide?
N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide has a molecular weight of 496.36 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide is sourced from PubChem (CID 46495375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).