[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate

C23H25N5O3 — CID 7835801

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H25N5O3/c1-17-22(26-28(25-17)20-8-4-2-5-9-20)23(30)31-16-21(29)24-18-10-12-19(13-11-18)27-14-6-3-7-15-27/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H,24,29)
InChIKeyRLYDCPMFLBDSFE-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.36
Rot. Bonds6

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate (PubChem CID 7835801) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate
PubChem CID7835801
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H25N5O3/c1-17-22(26-28(25-17)20-8-4-2-5-9-20)23(30)31-16-21(29)24-18-10-12-19(13-11-18)27-14-6-3-7-15-27/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H,24,29)
InChIKeyRLYDCPMFLBDSFE-UHFFFAOYSA-N
XLogP3.36
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 46794220
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502557
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203360
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 30473149
[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] 3-hydroxybenzoate
CID 7378641
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
(2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981429
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 17409784
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-fluoro-4-methylbenzoate
CID 40678642
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7262631

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate (CID 7835801) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate is Cc1nn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The InChIKey is RLYDCPMFLBDSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-17-22(26-28(25-17)20-8-4-2-5-9-20)23(30)31-16-21(29)24-18-10-12-19(13-11-18)27-14-6-3-7-15-27/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H,24,29).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate has a molecular weight of 419.49 g/mol, XLogP of 3.36, 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] 5-methyl-2-phenyltriazole-4-carboxylate is sourced from PubChem (CID 7835801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).