N-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide

C25H24BrN3O4 — CID 4960797

IUPACN-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide
SMILESO=C(CCC(=O)NNC(=O)COc1ccc(-c2ccccc2)cc1Br)NCc1ccccc1
InChIInChI=1S/C25H24BrN3O4/c26-21-15-20(19-9-5-2-6-10-19)11-12-22(21)33-17-25(32)29-28-24(31)14-13-23(30)27-16-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2,(H,27,30)(H,28,31)(H,29,32)
InChIKeyRLDOERVWEOLEQC-UHFFFAOYSA-N
MW510.39 g/mol
LogP3.74
Rot. Bonds9

About N-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide

N-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide (PubChem CID 4960797) has the molecular formula C25H24BrN3O4 and a molecular weight of 510.39 g/mol. Its IUPAC name is N-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide
PubChem CID4960797
Molecular FormulaC25H24BrN3O4
Molecular Weight510.39 g/mol
Exact Mass509.10
IUPAC NameN-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide
SMILESO=C(CCC(=O)NNC(=O)COc1ccc(-c2ccccc2)cc1Br)NCc1ccccc1
InChIInChI=1S/C25H24BrN3O4/c26-21-15-20(19-9-5-2-6-10-19)11-12-22(21)33-17-25(32)29-28-24(31)14-13-23(30)27-16-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2,(H,27,30)(H,28,31)(H,29,32)
InChIKeyRLDOERVWEOLEQC-UHFFFAOYSA-N
XLogP3.74
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-phenylphenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 43911105
2-(4-bromo-2-methylphenoxy)-N'-[2-(2-bromo-4-phenylphenoxy)acetyl]acetohydrazide
CID 4960831
N-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide
CID 2215513
N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-2-iodobenzohydrazide
CID 4960754
N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-2-prop-2-enoxybenzohydrazide
CID 4960851
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-2-(4-phenylphenoxy)acetohydrazide
CID 2210119
N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4960799
N-benzyl-2-(4-bromo-2-chlorophenoxy)acetamide
CID 2906661
2-(5-amino-2-bromophenoxy)-N-benzylacetamide
CID 103009111
2-(2-bromo-4-phenylphenoxy)-N-(4-chlorophenyl)acetamide
CID 4960591
2-(2-bromo-4-phenylphenoxy)-N-(2-fluorophenyl)acetamide
CID 4960694
2-(2-bromo-4-phenylphenoxy)-N-(2-prop-2-enoxyphenyl)acetamide
CID 17098032

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide?
The IUPAC name of N-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide (CID 4960797) is N-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide.
What is the SMILES notation for N-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide?
The canonical SMILES for N-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide is O=C(CCC(=O)NNC(=O)COc1ccc(-c2ccccc2)cc1Br)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide?
The InChIKey is RLDOERVWEOLEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4/c26-21-15-20(19-9-5-2-6-10-19)11-12-22(21)33-17-25(32)29-28-24(31)14-13-23(30)27-16-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2,(H,27,30)(H,28,31)(H,29,32).
What are the key properties of N-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide?
N-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide has a molecular weight of 510.39 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide is sourced from PubChem (CID 4960797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).