[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate

C21H25NO5 — CID 8736375

IUPAC[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C21H25NO5/c1-4-14-26-19-10-6-16(7-11-19)21(24)27-15(3)20(23)22-17-8-12-18(13-9-17)25-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyUYWLSTKPOLTIHI-HNNXBMFYSA-N
MW371.43 g/mol
LogP4.06
Rot. Bonds9

About [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate

[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate (PubChem CID 8736375) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
PubChem CID8736375
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C21H25NO5/c1-4-14-26-19-10-6-16(7-11-19)21(24)27-15(3)20(23)22-17-8-12-18(13-9-17)25-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyUYWLSTKPOLTIHI-HNNXBMFYSA-N
XLogP4.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211491
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 42966115
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211590
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-propoxybenzoate
CID 7211739
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751736
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 8979150
(1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate
CID 5078511
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382760
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751650
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 7709476
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2395851

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
The IUPAC name of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate (CID 8736375) is [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
The canonical SMILES for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate is CCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(OCC)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
The InChIKey is UYWLSTKPOLTIHI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-14-26-19-10-6-16(7-11-19)21(24)27-15(3)20(23)22-17-8-12-18(13-9-17)25-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate has a molecular weight of 371.43 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate is sourced from PubChem (CID 8736375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).