[3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate

C21H27NO2 — CID 56845867

IUPAC[3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate
SMILES[2H]c1c([2H])c([2H])c(C(Cc2ccccc2)(OC(=O)CC)C(C)CNC)c([2H])c1[2H]
InChIInChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3/i6D,9D,10D,13D,14D
InChIKeyIKACRWYHQXOSGM-HKNPMVLWSA-N
MW330.48 g/mol
LogP3.93
Rot. Bonds8

About [3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate

[3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate (PubChem CID 56845867) has the molecular formula C21H27NO2 and a molecular weight of 330.48 g/mol. Its IUPAC name is [3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate.

Molecular Properties

Compound Name[3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate
PubChem CID56845867
Molecular FormulaC21H27NO2
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name[3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate
SMILES[2H]c1c([2H])c([2H])c(C(Cc2ccccc2)(OC(=O)CC)C(C)CNC)c([2H])c1[2H]
InChIInChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3/i6D,9D,10D,13D,14D
InChIKeyIKACRWYHQXOSGM-HKNPMVLWSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate?
The IUPAC name of [3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate (CID 56845867) is [3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate.
What is the SMILES notation for [3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate?
The canonical SMILES for [3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate is [2H]c1c([2H])c([2H])c(C(Cc2ccccc2)(OC(=O)CC)C(C)CNC)c([2H])c1[2H].
What is the InChIKey of [3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate?
The InChIKey is IKACRWYHQXOSGM-HKNPMVLWSA-N. The full InChI is InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3/i6D,9D,10D,13D,14D.
What are the key properties of [3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate?
[3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate has a molecular weight of 330.48 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate is sourced from PubChem (CID 56845867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).