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

C20H28N4O3 — CID 56754576

IUPAC4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)CCc3ccccc3OC)CC2)nn(C)c1=O
InChIInChI=1S/C20H28N4O3/c1-4-24-19(21-22(2)20(24)26)16-11-13-23(14-12-16)18(25)10-9-15-7-5-6-8-17(15)27-3/h5-8,16H,4,9-14H2,1-3H3
InChIKeyJDYSFEFTRWWIEU-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.95
Rot. Bonds6

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

4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 56754576) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID56754576
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)CCc3ccccc3OC)CC2)nn(C)c1=O
InChIInChI=1S/C20H28N4O3/c1-4-24-19(21-22(2)20(24)26)16-11-13-23(14-12-16)18(25)10-9-15-7-5-6-8-17(15)27-3/h5-8,16H,4,9-14H2,1-3H3
InChIKeyJDYSFEFTRWWIEU-UHFFFAOYSA-N
XLogP1.95
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(1-hydroxypropyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 112537622
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119517304
4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890579
3-(2-methoxyphenyl)-1-(4-phenoxypiperidin-1-yl)propan-1-one
CID 110396740
methyl N-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]carbamate
CID 110822101
methyl 2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzoate
CID 56701492
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 119635537
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875
1-(4-cyclopentylpiperazin-1-yl)-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 18456289
N-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 56760663
1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 131945662
3-(2-methoxyphenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]propan-1-one
CID 71837780

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (CID 56754576) is 4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)CCc3ccccc3OC)CC2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is JDYSFEFTRWWIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-4-24-19(21-22(2)20(24)26)16-11-13-23(14-12-16)18(25)10-9-15-7-5-6-8-17(15)27-3/h5-8,16H,4,9-14H2,1-3H3.
What are the key properties of 4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 372.47 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56754576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).