4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide

C20H22BrN3O4 — CID 24818372

IUPAC4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide
SMILESCc1cccc(C)c1OCC(=O)NNC(=O)CCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O4/c1-13-4-3-5-14(2)19(13)28-12-18(26)24-23-17(25)10-11-22-20(27)15-6-8-16(21)9-7-15/h3-9H,10-12H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyPNWGIKDPRADWNQ-UHFFFAOYSA-N
MW448.32 g/mol
LogP2.41
Rot. Bonds7

About 4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide

4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide (PubChem CID 24818372) has the molecular formula C20H22BrN3O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is 4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide
PubChem CID24818372
Molecular FormulaC20H22BrN3O4
Molecular Weight448.32 g/mol
Exact Mass447.08
IUPAC Name4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide
SMILESCc1cccc(C)c1OCC(=O)NNC(=O)CCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O4/c1-13-4-3-5-14(2)19(13)28-12-18(26)24-23-17(25)10-11-22-20(27)15-6-8-16(21)9-7-15/h3-9H,10-12H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyPNWGIKDPRADWNQ-UHFFFAOYSA-N
XLogP2.41
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide
CID 4788595
N-[3-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide
CID 4846808
N-benzyl-4-{2-[(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazino}-4-oxobutanamide
CID 2215513
N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
CID 4787901
2-[2-(4-Bromobenzoyl)hydrazinyl]-2-oxoethyl N-(2-methoxybenzoyl)glycinate
CID 16274619
4-bromo-N-[3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-3-oxopropyl]benzamide
CID 16266617
N-benzyl-4-{2-[(4-bromophenoxy)acetyl]hydrazino}-4-oxobutanamide
CID 1789797
4-bromo-N-[2-(3,5-dimethylphenoxy)ethyl]benzamide
CID 1562438
3-bromo-N-[2-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-2-oxoethyl]benzamide
CID 4849183
N-[3-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-2-chlorobenzamide
CID 25102641
4-benzyl-N'-[2-[4-(3-bromobenzoyl)-2-methylphenoxy]acetyl]morpholine-2-carbohydrazide
CID 171352820
4-bromo-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 2292601

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide (CID 24818372) is 4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide is Cc1cccc(C)c1OCC(=O)NNC(=O)CCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide?
The InChIKey is PNWGIKDPRADWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4/c1-13-4-3-5-14(2)19(13)28-12-18(26)24-23-17(25)10-11-22-20(27)15-6-8-16(21)9-7-15/h3-9H,10-12H2,1-2H3,(H,22,27)(H,23,25)(H,24,26).
What are the key properties of 4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide?
4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide has a molecular weight of 448.32 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 24818372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).