[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate

C21H25NO5 — CID 8528824

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H25NO5/c1-21(2,3)15-6-8-16(9-7-15)22-19(23)13-27-20(24)14-10-17(25-4)12-18(11-14)26-5/h6-12H,13H2,1-5H3,(H,22,23)
InChIKeyNNNBUWLISIVTHL-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.80
Rot. Bonds6

About [2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate

[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate (PubChem CID 8528824) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
PubChem CID8528824
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H25NO5/c1-21(2,3)15-6-8-16(9-7-15)22-19(23)13-27-20(24)14-10-17(25-4)12-18(11-14)26-5/h6-12H,13H2,1-5H3,(H,22,23)
InChIKeyNNNBUWLISIVTHL-UHFFFAOYSA-N
XLogP3.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8872463
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate
CID 7727333
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7814936
[2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647754
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3,5-dimethoxybenzoate
CID 7727286
[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2535262
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3,5-dimethoxybenzoate
CID 24661375
[2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7541303
[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516602
(2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate
CID 2334500
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518258
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate
CID 23859785

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate (CID 8528824) is [2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate?
The InChIKey is NNNBUWLISIVTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2,3)15-6-8-16(9-7-15)22-19(23)13-27-20(24)14-10-17(25-4)12-18(11-14)26-5/h6-12H,13H2,1-5H3,(H,22,23).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate?
[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate has a molecular weight of 371.43 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 8528824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).