[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate

C20H22N2O4 — CID 7378641

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate
SMILESO=C(COC(=O)c1cccc(O)c1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H22N2O4/c23-18-6-4-5-15(13-18)20(25)26-14-19(24)21-16-7-9-17(10-8-16)22-11-2-1-3-12-22/h4-10,13,23H,1-3,11-12,14H2,(H,21,24)
InChIKeyMMSSFTVHFYTDLT-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.18
Rot. Bonds5

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate (PubChem CID 7378641) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate
PubChem CID7378641
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate
SMILESO=C(COC(=O)c1cccc(O)c1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H22N2O4/c23-18-6-4-5-15(13-18)20(25)26-14-19(24)21-16-7-9-17(10-8-16)22-11-2-1-3-12-22/h4-10,13,23H,1-3,11-12,14H2,(H,21,24)
InChIKeyMMSSFTVHFYTDLT-UHFFFAOYSA-N
XLogP3.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate
CID 9198592
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9483570
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3,5-dichlorobenzoate
CID 7665105
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dihydroxybenzoate
CID 7870792
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201384
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2496074
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-fluoro-4-methylbenzoate
CID 40678642
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203360
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845504
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate
CID 2334927
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7158864

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate (CID 7378641) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate is O=C(COC(=O)c1cccc(O)c1)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate?
The InChIKey is MMSSFTVHFYTDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-18-6-4-5-15(13-18)20(25)26-14-19(24)21-16-7-9-17(10-8-16)22-11-2-1-3-12-22/h4-10,13,23H,1-3,11-12,14H2,(H,21,24).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate has a molecular weight of 354.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate is sourced from PubChem (CID 7378641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).