tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate

C31H46N2O5 — CID 22708282

IUPACtert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate
SMILESCOCCN(CC(=O)Nc1ccc(C(C)(C)C)cc1C)Cc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H46N2O5/c1-22-19-24(29(2,3)4)13-16-26(22)32-27(34)21-33(17-18-36-10)20-23-11-14-25(15-12-23)37-31(8,9)28(35)38-30(5,6)7/h11-16,19H,17-18,20-21H2,1-10H3,(H,32,34)
InChIKeyCZESSNMOHUTCLR-UHFFFAOYSA-N
MW526.72 g/mol
LogP5.88
Rot. Bonds11

About tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate

tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 22708282) has the molecular formula C31H46N2O5 and a molecular weight of 526.72 g/mol. Its IUPAC name is tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate
PubChem CID22708282
Molecular FormulaC31H46N2O5
Molecular Weight526.72 g/mol
Exact Mass526.34
IUPAC Nametert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate
SMILESCOCCN(CC(=O)Nc1ccc(C(C)(C)C)cc1C)Cc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H46N2O5/c1-22-19-24(29(2,3)4)13-16-26(22)32-27(34)21-33(17-18-36-10)20-23-11-14-25(15-12-23)37-31(8,9)28(35)38-30(5,6)7/h11-16,19H,17-18,20-21H2,1-10H3,(H,32,34)
InChIKeyCZESSNMOHUTCLR-UHFFFAOYSA-N
XLogP5.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate (CID 22708282) is tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate is COCCN(CC(=O)Nc1ccc(C(C)(C)C)cc1C)Cc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is CZESSNMOHUTCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O5/c1-22-19-24(29(2,3)4)13-16-26(22)32-27(34)21-33(17-18-36-10)20-23-11-14-25(15-12-23)37-31(8,9)28(35)38-30(5,6)7/h11-16,19H,17-18,20-21H2,1-10H3,(H,32,34).
What are the key properties of tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate?
tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 526.72 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 22708282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).