[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate

C22H27NO4 — CID 8863539

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2ccccc2C(C)C)cc1
InChIInChI=1S/C22H27NO4/c1-4-5-14-26-18-12-10-17(11-13-18)22(25)27-15-21(24)23-20-9-7-6-8-19(20)16(2)3/h6-13,16H,4-5,14-15H2,1-3H3,(H,23,24)
InChIKeyRWGGDBMMPZRXAX-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.78
Rot. Bonds9

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate (PubChem CID 8863539) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate
PubChem CID8863539
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2ccccc2C(C)C)cc1
InChIInChI=1S/C22H27NO4/c1-4-5-14-26-18-12-10-17(11-13-18)22(25)27-15-21(24)23-20-9-7-6-8-19(20)16(2)3/h6-13,16H,4-5,14-15H2,1-3H3,(H,23,24)
InChIKeyRWGGDBMMPZRXAX-UHFFFAOYSA-N
XLogP4.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.78
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

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate
CID 7574753
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate
CID 2112543
[2-(2-ethoxyanilino)-2-oxoethyl] 4-hexoxybenzoate
CID 7574754
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538998
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate
CID 2585299
N-(2-propan-2-ylphenyl)-4-propoxybenzamide
CID 6463952
methyl 2-[[2-(4-propoxybenzoyl)oxyacetyl]amino]benzoate
CID 7211925
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(4-ethylphenoxy)acetate
CID 9272615
ethyl 2-[[2-(4-propoxybenzoyl)oxyacetyl]amino]benzoate
CID 7211927
[2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 42966092
2-phenoxy-N-(2-propan-2-ylphenyl)acetamide
CID 723304
4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094051

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate (CID 8863539) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)Nc2ccccc2C(C)C)cc1.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate?
The InChIKey is RWGGDBMMPZRXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-5-14-26-18-12-10-17(11-13-18)22(25)27-15-21(24)23-20-9-7-6-8-19(20)16(2)3/h6-13,16H,4-5,14-15H2,1-3H3,(H,23,24).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate has a molecular weight of 369.46 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate is sourced from PubChem (CID 8863539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).