[4-(diethylamino)-3-methylbutan-2-yl] 4-(2-methylpropoxy)benzoate

C20H33NO3 — CID 9295

IUPAC[4-(diethylamino)-3-methylbutan-2-yl] 4-(2-methylpropoxy)benzoate
SMILESCCN(CC)CC(C)C(C)OC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C20H33NO3/c1-7-21(8-2)13-16(5)17(6)24-20(22)18-9-11-19(12-10-18)23-14-15(3)4/h9-12,15-17H,7-8,13-14H2,1-6H3
InChIKeyGRALFSQRIBJAHX-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.24
Rot. Bonds10

About [4-(diethylamino)-3-methylbutan-2-yl] 4-(2-methylpropoxy)benzoate

[4-(diethylamino)-3-methylbutan-2-yl] 4-(2-methylpropoxy)benzoate (PubChem CID 9295) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is [4-(diethylamino)-3-methylbutan-2-yl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[4-(diethylamino)-3-methylbutan-2-yl] 4-(2-methylpropoxy)benzoate
PubChem CID9295
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name[4-(diethylamino)-3-methylbutan-2-yl] 4-(2-methylpropoxy)benzoate
SMILESCCN(CC)CC(C)C(C)OC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C20H33NO3/c1-7-21(8-2)13-16(5)17(6)24-20(22)18-9-11-19(12-10-18)23-14-15(3)4/h9-12,15-17H,7-8,13-14H2,1-6H3
InChIKeyGRALFSQRIBJAHX-UHFFFAOYSA-N
XLogP4.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)-3-methylbutan-2-yl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [4-(diethylamino)-3-methylbutan-2-yl] 4-(2-methylpropoxy)benzoate (CID 9295) is [4-(diethylamino)-3-methylbutan-2-yl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [4-(diethylamino)-3-methylbutan-2-yl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [4-(diethylamino)-3-methylbutan-2-yl] 4-(2-methylpropoxy)benzoate is CCN(CC)CC(C)C(C)OC(=O)c1ccc(OCC(C)C)cc1.
What is the InChIKey of [4-(diethylamino)-3-methylbutan-2-yl] 4-(2-methylpropoxy)benzoate?
The InChIKey is GRALFSQRIBJAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3/c1-7-21(8-2)13-16(5)17(6)24-20(22)18-9-11-19(12-10-18)23-14-15(3)4/h9-12,15-17H,7-8,13-14H2,1-6H3.
What are the key properties of [4-(diethylamino)-3-methylbutan-2-yl] 4-(2-methylpropoxy)benzoate?
[4-(diethylamino)-3-methylbutan-2-yl] 4-(2-methylpropoxy)benzoate has a molecular weight of 335.49 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)-3-methylbutan-2-yl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 9295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).