[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate

C21H25NO4 — CID 7841562

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)CCOc2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c1-21(2,3)16-9-11-17(12-10-16)22-19(23)15-26-20(24)13-14-25-18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3,(H,22,23)
InChIKeyVCPHFJQNABSWFE-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.93
Rot. Bonds7

About [2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate

[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate (PubChem CID 7841562) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate
PubChem CID7841562
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)CCOc2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c1-21(2,3)16-9-11-17(12-10-16)22-19(23)15-26-20(24)13-14-25-18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3,(H,22,23)
InChIKeyVCPHFJQNABSWFE-UHFFFAOYSA-N
XLogP3.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9329071
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856024
N-(4-tert-butylphenyl)-3-phenoxypropanamide
CID 7658805
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856033
[2-(4-tert-butylanilino)-2-oxoethyl] 2-[(2-phenoxyacetyl)amino]acetate
CID 42964669
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9328974
[2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 2399979
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856014
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 7841332
[2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856011
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-(4-tert-butylphenoxy)propanoate
CID 16534909
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 7841536

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate (CID 7841562) is [2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate is CC(C)(C)c1ccc(NC(=O)COC(=O)CCOc2ccccc2)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate?
The InChIKey is VCPHFJQNABSWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2,3)16-9-11-17(12-10-16)22-19(23)15-26-20(24)13-14-25-18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3,(H,22,23).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate?
[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate has a molecular weight of 355.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate is sourced from PubChem (CID 7841562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).