4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide

C21H23BrClN3O4 — CID 3341674

IUPAC4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
SMILESCc1cc(Br)cc(C)c1OCC(=O)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C21H23BrClN3O4/c1-12-9-15(22)10-13(2)21(12)30-11-20(29)26-25-19(28)8-7-18(27)24-17-6-4-5-16(23)14(17)3/h4-6,9-10H,7-8,11H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyDICNQUQWQYVWJU-UHFFFAOYSA-N
MW496.79 g/mol
LogP3.97
Rot. Bonds7

About 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide

4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide (PubChem CID 3341674) has the molecular formula C21H23BrClN3O4 and a molecular weight of 496.79 g/mol. Its IUPAC name is 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
PubChem CID3341674
Molecular FormulaC21H23BrClN3O4
Molecular Weight496.79 g/mol
Exact Mass495.06
IUPAC Name4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
SMILESCc1cc(Br)cc(C)c1OCC(=O)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C21H23BrClN3O4/c1-12-9-15(22)10-13(2)21(12)30-11-20(29)26-25-19(28)8-7-18(27)24-17-6-4-5-16(23)14(17)3/h4-6,9-10H,7-8,11H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyDICNQUQWQYVWJU-UHFFFAOYSA-N
XLogP3.97
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.79
LogP ≤ 53.97
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

4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 4501866
4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 3550722
N-(3-chloro-2-methylphenyl)-2-(2,6-dimethylphenoxy)acetamide
CID 835994
4-[2-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 17051812
4-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 3997287
N-(3-chloro-2-methylphenyl)-4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-4-oxobutanamide
CID 3516306
4-[2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 5176598
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-(3-chloro-2-methylphenyl)-4-oxo-4-[2-[2-(4-phenylphenoxy)acetyl]hydrazinyl]butanamide
CID 4512967
4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 17353033
N-(2-acetylphenyl)-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide
CID 7233534
3-(3-bromophenoxy)-N-(3-chloro-2-methylphenyl)propanamide
CID 26589795

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide (CID 3341674) is 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide is Cc1cc(Br)cc(C)c1OCC(=O)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?
The InChIKey is DICNQUQWQYVWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O4/c1-12-9-15(22)10-13(2)21(12)30-11-20(29)26-25-19(28)8-7-18(27)24-17-6-4-5-16(23)14(17)3/h4-6,9-10H,7-8,11H2,1-3H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?
4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide has a molecular weight of 496.79 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 3341674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).