[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate

C17H23ClN2O5 — CID 9019075

IUPAC[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCNC(=O)CN(C)C(=O)COC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C17H23ClN2O5/c1-12-9-13(18)6-7-14(12)24-8-4-5-17(23)25-11-16(22)20(3)10-15(21)19-2/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,19,21)
InChIKeyFXVAAOXQNVLLNL-UHFFFAOYSA-N
MW370.83 g/mol
LogP1.56
Rot. Bonds9

About [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate

[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 9019075) has the molecular formula C17H23ClN2O5 and a molecular weight of 370.83 g/mol. Its IUPAC name is [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID9019075
Molecular FormulaC17H23ClN2O5
Molecular Weight370.83 g/mol
Exact Mass370.13
IUPAC Name[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCNC(=O)CN(C)C(=O)COC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C17H23ClN2O5/c1-12-9-13(18)6-7-14(12)24-8-4-5-17(23)25-11-16(22)20(3)10-15(21)19-2/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,19,21)
InChIKeyFXVAAOXQNVLLNL-UHFFFAOYSA-N
XLogP1.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 2517583
2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 169177778
N-(2-anilino-2-oxoethyl)-4-(4-chloro-2-methylphenoxy)-N-methylbutanamide
CID 55637724
3-(4-chloro-2-methylphenoxy)propanehydrazide
CID 63574293
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 7868590
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate
CID 29155553
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624976
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 9492467

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate (CID 9019075) is [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate is CNC(=O)CN(C)C(=O)COC(=O)CCCOc1ccc(Cl)cc1C.
What is the InChIKey of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is FXVAAOXQNVLLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O5/c1-12-9-13(18)6-7-14(12)24-8-4-5-17(23)25-11-16(22)20(3)10-15(21)19-2/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,19,21).
What are the key properties of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 370.83 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 9019075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).