[2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate

C20H23NO3 — CID 7718013

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23NO3/c1-14-7-5-6-8-17(14)19(23)24-13-18(22)21-16-11-9-15(10-12-16)20(2,3)4/h5-12H,13H2,1-4H3,(H,21,22)
InChIKeyCCNIIKMWDGRKAK-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.09
Rot. Bonds4

About [2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate

[2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate (PubChem CID 7718013) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate
PubChem CID7718013
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23NO3/c1-14-7-5-6-8-17(14)19(23)24-13-18(22)21-16-11-9-15(10-12-16)20(2,3)4/h5-12H,13H2,1-4H3,(H,21,22)
InChIKeyCCNIIKMWDGRKAK-UHFFFAOYSA-N
XLogP4.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2350817
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylbenzoate
CID 7718016
[2-(4-methylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578244
[2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725764
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxybenzoate
CID 7485742
(2-anilino-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519928
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798138
[2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7541303
[2-(4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542886
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] naphthalene-1-carboxylate
CID 2344876
[2-(4-acetylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578372
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate
CID 7765240

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate (CID 7718013) is [2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate is Cc1ccccc1C(=O)OCC(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate?
The InChIKey is CCNIIKMWDGRKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-14-7-5-6-8-17(14)19(23)24-13-18(22)21-16-11-9-15(10-12-16)20(2,3)4/h5-12H,13H2,1-4H3,(H,21,22).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate?
[2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate has a molecular weight of 325.41 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate is sourced from PubChem (CID 7718013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).