[4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

C23H20BrN3O3 — CID 6040606

IUPAC[4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESCc1ccccc1NCC(=O)N/N=C\c1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C23H20BrN3O3/c1-16-6-2-5-9-21(16)25-15-22(28)27-26-14-17-10-12-18(13-11-17)30-23(29)19-7-3-4-8-20(19)24/h2-14,25H,15H2,1H3,(H,27,28)/b26-14-
InChIKeyODUHITYQXZELKI-WGARJPEWSA-N
MW466.34 g/mol
LogP4.54
Rot. Bonds7

About [4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

[4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (PubChem CID 6040606) has the molecular formula C23H20BrN3O3 and a molecular weight of 466.34 g/mol. Its IUPAC name is [4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
PubChem CID6040606
Molecular FormulaC23H20BrN3O3
Molecular Weight466.34 g/mol
Exact Mass465.07
IUPAC Name[4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESCc1ccccc1NCC(=O)N/N=C\c1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C23H20BrN3O3/c1-16-6-2-5-9-21(16)25-15-22(28)27-26-14-17-10-12-18(13-11-17)30-23(29)19-7-3-4-8-20(19)24/h2-14,25H,15H2,1H3,(H,27,28)/b26-14-
InChIKeyODUHITYQXZELKI-WGARJPEWSA-N
XLogP4.54
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.54
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3877662
[4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 93151146
[4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3350659
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 2850666
[4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6185832
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 6144041
[4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 4988124
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3766798
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(2-methylanilino)acetamide
CID 5414254
[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 75087729
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4142908

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (CID 6040606) is [4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is Cc1ccccc1NCC(=O)N/N=C\c1ccc(OC(=O)c2ccccc2Br)cc1.
What is the InChIKey of [4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The InChIKey is ODUHITYQXZELKI-WGARJPEWSA-N. The full InChI is InChI=1S/C23H20BrN3O3/c1-16-6-2-5-9-21(16)25-15-22(28)27-26-14-17-10-12-18(13-11-17)30-23(29)19-7-3-4-8-20(19)24/h2-14,25H,15H2,1H3,(H,27,28)/b26-14-.
What are the key properties of [4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
[4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate has a molecular weight of 466.34 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 6040606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).