[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate

C21H31NO4 — CID 2335761

IUPAC[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)CCC1CCCC1
InChIInChI=1S/C21H31NO4/c1-21(2,3)16-10-11-18(25-4)17(13-16)22-19(23)14-26-20(24)12-9-15-7-5-6-8-15/h10-11,13,15H,5-9,12,14H2,1-4H3,(H,22,23)
InChIKeyCFWLATPLEBNIMD-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.44
Rot. Bonds7

About [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate

[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate (PubChem CID 2335761) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate
PubChem CID2335761
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)CCC1CCCC1
InChIInChI=1S/C21H31NO4/c1-21(2,3)16-10-11-18(25-4)17(13-16)22-19(23)14-26-20(24)12-9-15-7-5-6-8-15/h10-11,13,15H,5-9,12,14H2,1-4H3,(H,22,23)
InChIKeyCFWLATPLEBNIMD-UHFFFAOYSA-N
XLogP4.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-tert-butyl-2-methoxyphenyl)-2-methoxyacetamide
CID 24657024
methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate
CID 110776706
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751609
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751571
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751589
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2126349
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751603
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2521687
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 8580497
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2336998
N-(5-tert-butyl-2-methoxyphenyl)-3-cyanopropanamide
CID 115173479
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate
CID 3394111

Frequently Asked Questions

What is the IUPAC name of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The IUPAC name of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate (CID 2335761) is [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate.
What is the SMILES notation for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The canonical SMILES for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate is COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)CCC1CCCC1.
What is the InChIKey of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The InChIKey is CFWLATPLEBNIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-21(2,3)16-10-11-18(25-4)17(13-16)22-19(23)14-26-20(24)12-9-15-7-5-6-8-15/h10-11,13,15H,5-9,12,14H2,1-4H3,(H,22,23).
What are the key properties of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate has a molecular weight of 361.48 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate is sourced from PubChem (CID 2335761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).