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

C21H28N4O7 — CID 24982871

IUPAC[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCCOc1ccc(CCNC(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1OCC
InChIInChI=1S/C21H28N4O7/c1-5-30-17-8-7-16(11-18(17)31-6-2)9-10-22-19(26)13-32-20(27)12-24-15(4)21(25(28)29)14(3)23-24/h7-8,11H,5-6,9-10,12-13H2,1-4H3,(H,22,26)
InChIKeyKHBRVRYFUPHTLL-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.11
Rot. Bonds12

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

[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 24982871) has the molecular formula C21H28N4O7 and a molecular weight of 448.48 g/mol. Its IUPAC name is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID24982871
Molecular FormulaC21H28N4O7
Molecular Weight448.48 g/mol
Exact Mass448.20
IUPAC Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCCOc1ccc(CCNC(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1OCC
InChIInChI=1S/C21H28N4O7/c1-5-30-17-8-7-16(11-18(17)31-6-2)9-10-22-19(26)13-32-20(27)12-24-15(4)21(25(28)29)14(3)23-24/h7-8,11H,5-6,9-10,12-13H2,1-4H3,(H,22,26)
InChIKeyKHBRVRYFUPHTLL-UHFFFAOYSA-N
XLogP2.11
TPSA134.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 24982871) is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is CCOc1ccc(CCNC(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1OCC.
What is the InChIKey of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is KHBRVRYFUPHTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O7/c1-5-30-17-8-7-16(11-18(17)31-6-2)9-10-22-19(26)13-32-20(27)12-24-15(4)21(25(28)29)14(3)23-24/h7-8,11H,5-6,9-10,12-13H2,1-4H3,(H,22,26).
What are the key properties of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 448.48 g/mol, XLogP of 2.11, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 24982871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).