ethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate

C22H31N5O4 — CID 121118349

IUPACethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CN1CCC(c2nn(Cc3ccccc3)c(=O)n2CC)CC1
InChIInChI=1S/C22H31N5O4/c1-3-26-21(24-27(22(26)30)15-17-8-6-5-7-9-17)18-10-12-25(13-11-18)16-19(28)23-14-20(29)31-4-2/h5-9,18H,3-4,10-16H2,1-2H3,(H,23,28)
InChIKeyCGXJTOZMIAJWML-UHFFFAOYSA-N
MW429.52 g/mol
LogP0.97
Rot. Bonds9

About ethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate

ethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate (PubChem CID 121118349) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate
PubChem CID121118349
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Nameethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CN1CCC(c2nn(Cc3ccccc3)c(=O)n2CC)CC1
InChIInChI=1S/C22H31N5O4/c1-3-26-21(24-27(22(26)30)15-17-8-6-5-7-9-17)18-10-12-25(13-11-18)16-19(28)23-14-20(29)31-4-2/h5-9,18H,3-4,10-16H2,1-2H3,(H,23,28)
InChIKeyCGXJTOZMIAJWML-UHFFFAOYSA-N
XLogP0.97
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 121118372
N-(4-acetamidophenyl)-2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 121118332
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 121118284
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide
CID 121118302
2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121115542
2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121115397
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile
CID 121118245
2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121118255
4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)-N-propan-2-ylpiperidine-1-carboxamide
CID 121115636
2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-phenylacetamide
CID 121118093
2-benzyl-4-ethyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115552
2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121118259

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate (CID 121118349) is ethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CN1CCC(c2nn(Cc3ccccc3)c(=O)n2CC)CC1.
What is the InChIKey of ethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate?
The InChIKey is CGXJTOZMIAJWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-3-26-21(24-27(22(26)30)15-17-8-6-5-7-9-17)18-10-12-25(13-11-18)16-19(28)23-14-20(29)31-4-2/h5-9,18H,3-4,10-16H2,1-2H3,(H,23,28).
What are the key properties of ethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate?
ethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate has a molecular weight of 429.52 g/mol, XLogP of 0.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate is sourced from PubChem (CID 121118349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).