(1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate

C22H27NO4 — CID 5078511

IUPAC(1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-3-4-5-9-16-26-20-14-12-18(13-15-20)22(25)27-17(2)21(24)23-19-10-7-6-8-11-19/h6-8,10-15,17H,3-5,9,16H2,1-2H3,(H,23,24)
InChIKeyZIUJPQKEPQBVDE-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.83
Rot. Bonds10

About (1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate

(1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate (PubChem CID 5078511) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate.

Molecular Properties

Compound Name(1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate
PubChem CID5078511
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-3-4-5-9-16-26-20-14-12-18(13-15-20)22(25)27-17(2)21(24)23-19-10-7-6-8-11-19/h6-8,10-15,17H,3-5,9,16H2,1-2H3,(H,23,24)
InChIKeyZIUJPQKEPQBVDE-UHFFFAOYSA-N
XLogP4.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736375
[(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
butyl 4-[(2R)-1-anilino-1-oxopropan-2-yl]oxybenzoate
CID 7984457
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751736
hexyl 4-(2-phenoxypropanoylamino)benzoate
CID 53265697
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate
CID 5066963
pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
CID 53267194
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate?
The IUPAC name of (1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate (CID 5078511) is (1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate.
What is the SMILES notation for (1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate?
The canonical SMILES for (1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of (1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate?
The InChIKey is ZIUJPQKEPQBVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-3-4-5-9-16-26-20-14-12-18(13-15-20)22(25)27-17(2)21(24)23-19-10-7-6-8-11-19/h6-8,10-15,17H,3-5,9,16H2,1-2H3,(H,23,24).
What are the key properties of (1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate?
(1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate has a molecular weight of 369.46 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate is sourced from PubChem (CID 5078511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).