[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

C20H25N3O6 — CID 38849947

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCOc1ccc(CCNC(=O)COC(=O)C(=O)c2c(C)nn(C)c2C)cc1OC
InChIInChI=1S/C20H25N3O6/c1-12-18(13(2)23(3)22-12)19(25)20(26)29-11-17(24)21-9-8-14-6-7-15(27-4)16(10-14)28-5/h6-7,10H,8-9,11H2,1-5H3,(H,21,24)
InChIKeyNSKPUDJSDHBKTP-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.14
Rot. Bonds9

About [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 38849947) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
PubChem CID38849947
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCOc1ccc(CCNC(=O)COC(=O)C(=O)c2c(C)nn(C)c2C)cc1OC
InChIInChI=1S/C20H25N3O6/c1-12-18(13(2)23(3)22-12)19(25)20(26)29-11-17(24)21-9-8-14-6-7-15(27-4)16(10-14)28-5/h6-7,10H,8-9,11H2,1-5H3,(H,21,24)
InChIKeyNSKPUDJSDHBKTP-UHFFFAOYSA-N
XLogP1.14
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266143
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 19543667
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111213236
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 2607192
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 3408500
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 18151669
2-(2-methoxy-4-methylphenoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 86930066
N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51305037
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556389
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319743

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 38849947) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is COc1ccc(CCNC(=O)COC(=O)C(=O)c2c(C)nn(C)c2C)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The InChIKey is NSKPUDJSDHBKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-12-18(13(2)23(3)22-12)19(25)20(26)29-11-17(24)21-9-8-14-6-7-15(27-4)16(10-14)28-5/h6-7,10H,8-9,11H2,1-5H3,(H,21,24).
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 403.44 g/mol, XLogP of 1.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 38849947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).