[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

C24H27N3O4 — CID 40698436

IUPAC[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCc1cccc(OCCNC(=O)COC(=O)Cc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C24H27N3O4/c1-17-8-7-11-21(14-17)30-13-12-25-23(28)16-31-24(29)15-22-18(2)26-27(19(22)3)20-9-5-4-6-10-20/h4-11,14H,12-13,15-16H2,1-3H3,(H,25,28)
InChIKeyWUTKBLUZZXTDQU-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.08
Rot. Bonds9

About [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (PubChem CID 40698436) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
PubChem CID40698436
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCc1cccc(OCCNC(=O)COC(=O)Cc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C24H27N3O4/c1-17-8-7-11-21(14-17)30-13-12-25-23(28)16-31-24(29)15-22-18(2)26-27(19(22)3)20-9-5-4-6-10-20/h4-11,14H,12-13,15-16H2,1-3H3,(H,25,28)
InChIKeyWUTKBLUZZXTDQU-UHFFFAOYSA-N
XLogP3.08
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629414
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628856
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 40747500
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(3-methylphenoxy)propyl]-2-oxoacetamide
CID 42575957
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 8578267
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819897
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 39797454
[2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628793
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 29349192
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 40755682
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944715
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 34050863

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (CID 40698436) is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.
What is the SMILES notation for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The canonical SMILES for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is Cc1cccc(OCCNC(=O)COC(=O)Cc2c(C)nn(-c3ccccc3)c2C)c1.
What is the InChIKey of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The InChIKey is WUTKBLUZZXTDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-17-8-7-11-21(14-17)30-13-12-25-23(28)16-31-24(29)15-22-18(2)26-27(19(22)3)20-9-5-4-6-10-20/h4-11,14H,12-13,15-16H2,1-3H3,(H,25,28).
What are the key properties of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate has a molecular weight of 421.50 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is sourced from PubChem (CID 40698436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).