[3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

C23H20BrN3O3 — CID 3877662

IUPAC[3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESCc1ccccc1NCC(=O)NN=Cc1cccc(OC(=O)c2ccccc2Br)c1
InChIInChI=1S/C23H20BrN3O3/c1-16-7-2-5-12-21(16)25-15-22(28)27-26-14-17-8-6-9-18(13-17)30-23(29)19-10-3-4-11-20(19)24/h2-14,25H,15H2,1H3,(H,27,28)
InChIKeyZXIJOZGNDZXSJA-UHFFFAOYSA-N
MW466.34 g/mol
LogP4.54
Rot. Bonds7

About [3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

[3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (PubChem CID 3877662) has the molecular formula C23H20BrN3O3 and a molecular weight of 466.34 g/mol. Its IUPAC name is [3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
PubChem CID3877662
Molecular FormulaC23H20BrN3O3
Molecular Weight466.34 g/mol
Exact Mass465.07
IUPAC Name[3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESCc1ccccc1NCC(=O)NN=Cc1cccc(OC(=O)c2ccccc2Br)c1
InChIInChI=1S/C23H20BrN3O3/c1-16-7-2-5-12-21(16)25-15-22(28)27-26-14-17-8-6-9-18(13-17)30-23(29)19-10-3-4-11-20(19)24/h2-14,25H,15H2,1H3,(H,27,28)
InChIKeyZXIJOZGNDZXSJA-UHFFFAOYSA-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

[4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 6040606
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 1246979
[3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 5129219
[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 41002091
N-[(3,4-dichlorophenyl)methylideneamino]-2-(2-methylanilino)acetamide
CID 4111290
[3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 19661053
[3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 6047230
[4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 93151146
N-[(E)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-(2-methylanilino)acetamide
CID 135939477
2-(2-methylanilino)-N-[(2-methylphenyl)methylideneamino]acetamide
CID 870845
N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2,6-dimethylanilino)acetamide
CID 6078696
2-(2,6-dimethylanilino)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6052254

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (CID 3877662) is [3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is Cc1ccccc1NCC(=O)NN=Cc1cccc(OC(=O)c2ccccc2Br)c1.
What is the InChIKey of [3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The InChIKey is ZXIJOZGNDZXSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3/c1-16-7-2-5-12-21(16)25-15-22(28)27-26-14-17-8-6-9-18(13-17)30-23(29)19-10-3-4-11-20(19)24/h2-14,25H,15H2,1H3,(H,27,28).
What are the key properties of [3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
[3-[[[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 [3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 3877662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).