[4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate

C21H22BrN3O4 — CID 4247095

IUPAC[4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1C=NNC(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H22BrN3O4/c1-13(26)29-18-10-7-16(22)11-15(18)12-23-25-19(27)14-5-8-17(9-6-14)24-20(28)21(2,3)4/h5-12H,1-4H3,(H,24,28)(H,25,27)
InChIKeyBXTAYJCVMZDUMS-UHFFFAOYSA-N
MW460.33 g/mol
LogP4.12
Rot. Bonds5

About [4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate

[4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate (PubChem CID 4247095) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is [4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate
PubChem CID4247095
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Name[4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1C=NNC(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H22BrN3O4/c1-13(26)29-18-10-7-16(22)11-15(18)12-23-25-19(27)14-5-8-17(9-6-14)24-20(28)21(2,3)4/h5-12H,1-4H3,(H,24,28)(H,25,27)
InChIKeyBXTAYJCVMZDUMS-UHFFFAOYSA-N
XLogP4.12
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 54.12
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

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-(2,2-dimethylpropanoylamino)benzamide
CID 135606811
[4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate
CID 4137892
bis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate
CID 4247539
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
1-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 44507819
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 51061812
[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6871630
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3104580
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3793767
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 135604314
4-(2,2-dimethylpropanoylamino)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 6019682

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate (CID 4247095) is [4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(Br)cc1C=NNC(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is BXTAYJCVMZDUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c1-13(26)29-18-10-7-16(22)11-15(18)12-23-25-19(27)14-5-8-17(9-6-14)24-20(28)21(2,3)4/h5-12H,1-4H3,(H,24,28)(H,25,27).
What are the key properties of [4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate?
[4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 460.33 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 4247095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).