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

C21H31N5O3 — CID 121115268

IUPAC5-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C21H31N5O3/c1-5-25-19(22-26(21(25)28)14-15-29-4)16-10-12-24(13-11-16)20(27)17-6-8-18(9-7-17)23(2)3/h6-9,16H,5,10-15H2,1-4H3
InChIKeyVPPNYLSBBOSDGS-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.80
Rot. Bonds7

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

5-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 121115268) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 5-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID121115268
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name5-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C21H31N5O3/c1-5-25-19(22-26(21(25)28)14-15-29-4)16-10-12-24(13-11-16)20(27)17-6-8-18(9-7-17)23(2)3/h6-9,16H,5,10-15H2,1-4H3
InChIKeyVPPNYLSBBOSDGS-UHFFFAOYSA-N
XLogP1.80
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile
CID 71793167
N-ethyl-4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115333
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-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115207
5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115214
4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 121115335
4-ethyl-2-(2-methoxyethyl)-5-[1-(4-propylthiadiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115273
4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 71793165
4-ethyl-2-(2-methoxyethyl)-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115281
4-ethyl-2-(2-methoxyethyl)-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 72717136
4-ethyl-5-[1-[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115091
N,N-diethyl-2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide
CID 121118143

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 121115268) is 5-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 5-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is VPPNYLSBBOSDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-5-25-19(22-26(21(25)28)14-15-29-4)16-10-12-24(13-11-16)20(27)17-6-8-18(9-7-17)23(2)3/h6-9,16H,5,10-15H2,1-4H3.
What are the key properties of 5-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
5-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 401.51 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121115268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).