N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide

C21H26N4O4 — CID 6625625

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)Cn2nc(C)n3cccc3c2=O)cc1OCC
InChIInChI=1S/C21H26N4O4/c1-4-28-18-9-8-16(13-19(18)29-5-2)10-11-22-20(26)14-25-21(27)17-7-6-12-24(17)15(3)23-25/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,26)
InChIKeySKVOGOYDQDAFFL-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.96
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide (PubChem CID 6625625) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
PubChem CID6625625
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)Cn2nc(C)n3cccc3c2=O)cc1OCC
InChIInChI=1S/C21H26N4O4/c1-4-28-18-9-8-16(13-19(18)29-5-2)10-11-22-20(26)14-25-21(27)17-7-6-12-24(17)15(3)23-25/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,26)
InChIKeySKVOGOYDQDAFFL-UHFFFAOYSA-N
XLogP1.96
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide (CID 6625625) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide is CCOc1ccc(CCNC(=O)Cn2nc(C)n3cccc3c2=O)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide?
The InChIKey is SKVOGOYDQDAFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-4-28-18-9-8-16(13-19(18)29-5-2)10-11-22-20(26)14-25-21(27)17-7-6-12-24(17)15(3)23-25/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,26).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide has a molecular weight of 398.46 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide is sourced from PubChem (CID 6625625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).