[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate

C21H24ClNO4 — CID 7199775

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)OCC(=O)Nc2cccc(C)c2C)ccc1Cl
InChIInChI=1S/C21H24ClNO4/c1-14-6-4-7-19(16(14)3)23-20(24)13-27-21(25)8-5-11-26-17-9-10-18(22)15(2)12-17/h4,6-7,9-10,12H,5,8,11,13H2,1-3H3,(H,23,24)
InChIKeyUVJRWTWKFRHBFR-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.61
Rot. Bonds8

About [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate

[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate (PubChem CID 7199775) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate
PubChem CID7199775
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)OCC(=O)Nc2cccc(C)c2C)ccc1Cl
InChIInChI=1S/C21H24ClNO4/c1-14-6-4-7-19(16(14)3)23-20(24)13-27-21(25)8-5-11-26-17-9-10-18(22)15(2)12-17/h4,6-7,9-10,12H,5,8,11,13H2,1-3H3,(H,23,24)
InChIKeyUVJRWTWKFRHBFR-UHFFFAOYSA-N
XLogP4.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate with MolForge

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 7199851
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 7199668
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139420
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840675
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724950
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8915200
4-(4-chloro-3-methylphenoxy)-N-(2-ethylphenyl)butanamide
CID 4797069
4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 3550722
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840960
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856003
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982074
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147965

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate (CID 7199775) is [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate is Cc1cc(OCCCC(=O)OCC(=O)Nc2cccc(C)c2C)ccc1Cl.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate?
The InChIKey is UVJRWTWKFRHBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-14-6-4-7-19(16(14)3)23-20(24)13-27-21(25)8-5-11-26-17-9-10-18(22)15(2)12-17/h4,6-7,9-10,12H,5,8,11,13H2,1-3H3,(H,23,24).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate has a molecular weight of 389.88 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate is sourced from PubChem (CID 7199775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).