4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide

C21H24ClN3O4 — CID 3550936

IUPAC4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)COc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C21H24ClN3O4/c1-13-4-5-14(2)18(10-13)23-19(26)8-9-20(27)24-25-21(28)12-29-16-6-7-17(22)15(3)11-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyLOLJAMWKJNICDA-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.21
Rot. Bonds7

About 4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide

4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide (PubChem CID 3550936) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
PubChem CID3550936
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)COc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C21H24ClN3O4/c1-13-4-5-14(2)18(10-13)23-19(26)8-9-20(27)24-25-21(28)12-29-16-6-7-17(22)15(3)11-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyLOLJAMWKJNICDA-UHFFFAOYSA-N
XLogP3.21
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.21
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-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 3550722
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
N-(2,5-dimethylphenyl)-4-oxo-4-[2-[2-(4-phenylphenoxy)acetyl]hydrazinyl]butanamide
CID 4513201
2-(4-chloro-3-ethylphenoxy)-N-(2,5-dimethylphenyl)acetamide
CID 7642630
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-(4-methylphenoxy)butanehydrazide
CID 18268166
4-(4-chloro-3-methylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 19191212
4-(4-chloro-3-methylphenoxy)-N-(5-chloro-2-methylphenyl)butanamide
CID 19191267
2-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 883750
N-(5-amino-2-methylphenyl)-2-(3,4-dichlorophenoxy)acetamide
CID 60999928
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846193
4-(4-chloro-3-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)butanamide
CID 51552249
2-(3,5-dimethylphenoxy)-N-(2,5-dimethylphenyl)acetamide
CID 679981

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide (CID 3550936) is 4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide is Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)COc2ccc(Cl)c(C)c2)c1.
What is the InChIKey of 4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
The InChIKey is LOLJAMWKJNICDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-13-4-5-14(2)18(10-13)23-19(26)8-9-20(27)24-25-21(28)12-29-16-6-7-17(22)15(3)11-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of 4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide has a molecular weight of 417.89 g/mol, XLogP of 3.21, 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-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 3550936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).