4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one

C21H30N4O4 — CID 121115207

IUPAC4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)Cc3ccc(OC)cc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C21H30N4O4/c1-4-24-20(22-25(21(24)27)13-14-28-2)17-9-11-23(12-10-17)19(26)15-16-5-7-18(29-3)8-6-16/h5-8,17H,4,9-15H2,1-3H3
InChIKeyOGDKLRXVKUIYAD-UHFFFAOYSA-N
MW402.50 g/mol
LogP1.67
Rot. Bonds8

About 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one

4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 121115207) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID121115207
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)Cc3ccc(OC)cc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C21H30N4O4/c1-4-24-20(22-25(21(24)27)13-14-28-2)17-9-11-23(12-10-17)19(26)15-16-5-7-18(29-3)8-6-16/h5-8,17H,4,9-15H2,1-3H3
InChIKeyOGDKLRXVKUIYAD-UHFFFAOYSA-N
XLogP1.67
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115211
4-ethyl-2-(2-methoxyethyl)-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115281
N-ethyl-4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115333
5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115194
5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115214
4-ethyl-2-(2-methoxyethyl)-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115193
5-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115133
5-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115268
5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 71793159
4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115095
N-(3,4-dichlorophenyl)-4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115307
3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile
CID 71793167

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 121115207) is 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)Cc3ccc(OC)cc3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is OGDKLRXVKUIYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-4-24-20(22-25(21(24)27)13-14-28-2)17-9-11-23(12-10-17)19(26)15-16-5-7-18(29-3)8-6-16/h5-8,17H,4,9-15H2,1-3H3.
What are the key properties of 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 402.50 g/mol, XLogP of 1.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121115207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).