[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

C21H26N4O4 — CID 17409784

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1C(=O)C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H26N4O4/c1-14-19(15(2)24(3)23-14)20(27)21(28)29-13-18(26)22-16-7-9-17(10-8-16)25-11-5-4-6-12-25/h7-10H,4-6,11-13H2,1-3H3,(H,22,26)
InChIKeyIQMCLPHBEWXYPF-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.39
Rot. Bonds6

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 17409784) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
PubChem CID17409784
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1C(=O)C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H26N4O4/c1-14-19(15(2)24(3)23-14)20(27)21(28)29-13-18(26)22-16-7-9-17(10-8-16)25-11-5-4-6-12-25/h7-10H,4-6,11-13H2,1-3H3,(H,22,26)
InChIKeyIQMCLPHBEWXYPF-UHFFFAOYSA-N
XLogP2.39
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 7835801
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203360
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7594118
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7862914
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16607005
N-(3-chloro-4-piperidin-1-ylphenyl)-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 52692875
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 29247094
(E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 60590797
N-(4-piperidin-1-ylphenyl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 1188926
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 24527721
2-(2-aminoethoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 79473221

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 17409784) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is Cc1nn(C)c(C)c1C(=O)C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The InChIKey is IQMCLPHBEWXYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-14-19(15(2)24(3)23-14)20(27)21(28)29-13-18(26)22-16-7-9-17(10-8-16)25-11-5-4-6-12-25/h7-10H,4-6,11-13H2,1-3H3,(H,22,26).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 398.46 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 17409784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).