[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate

C23H28N2O4 — CID 8606888

IUPAC[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H28N2O4/c1-3-28-21-10-6-5-9-20(21)23(27)29-17(2)22(26)24-18-11-13-19(14-12-18)25-15-7-4-8-16-25/h5-6,9-14,17H,3-4,7-8,15-16H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyQJQGVRHFZKUHPF-KRWDZBQOSA-N
MW396.49 g/mol
LogP4.26
Rot. Bonds7

About [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate

[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate (PubChem CID 8606888) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate
PubChem CID8606888
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H28N2O4/c1-3-28-21-10-6-5-9-20(21)23(27)29-17(2)22(26)24-18-11-13-19(14-12-18)25-15-7-4-8-16-25/h5-6,9-14,17H,3-4,7-8,15-16H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyQJQGVRHFZKUHPF-KRWDZBQOSA-N
XLogP4.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
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

[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate
CID 7782049
2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide
CID 2415620
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602848
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 55318916
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxyacetate
CID 18286188
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-methylfuran-3-carboxylate
CID 8968505
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606682
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8860962
(2R)-2-(2-methoxyphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 7550758
(2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100505519
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606094

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate?
The IUPAC name of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate (CID 8606888) is [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate is CCOc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate?
The InChIKey is QJQGVRHFZKUHPF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-3-28-21-10-6-5-9-20(21)23(27)29-17(2)22(26)24-18-11-13-19(14-12-18)25-15-7-4-8-16-25/h5-6,9-14,17H,3-4,7-8,15-16H2,1-2H3,(H,24,26)/t17-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate?
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate has a molecular weight of 396.49 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate is sourced from PubChem (CID 8606888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).