[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate

C22H27NO4 — CID 8985418

IUPAC[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(COC(C)C)cc2)cc1
InChIInChI=1S/C22H27NO4/c1-5-17-8-12-20(13-9-17)23-21(24)16(4)27-22(25)19-10-6-18(7-11-19)14-26-15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,23,24)/t16-/m0/s1
InChIKeyQIGNFCMTJCSISP-INIZCTEOSA-N
MW369.46 g/mol
LogP4.36
Rot. Bonds8

About [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate (PubChem CID 8985418) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
PubChem CID8985418
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(COC(C)C)cc2)cc1
InChIInChI=1S/C22H27NO4/c1-5-17-8-12-20(13-9-17)23-21(24)16(4)27-22(25)19-10-6-18(7-11-19)14-26-15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,23,24)/t16-/m0/s1
InChIKeyQIGNFCMTJCSISP-INIZCTEOSA-N
XLogP4.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382760
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985722
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985937
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985951
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985979
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775657
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382801
[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514558
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethylbenzoate
CID 7775654
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587765
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7793879

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate (CID 8985418) is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate is CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(COC(C)C)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is QIGNFCMTJCSISP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27NO4/c1-5-17-8-12-20(13-9-17)23-21(24)16(4)27-22(25)19-10-6-18(7-11-19)14-26-15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,23,24)/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 369.46 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 8985418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).