2-[(1R)-3-[butan-2-yl(propan-2-yl)amino]-1,2,2,3,3-pentadeuterio-1-(2,3-dimethylphenyl)propyl]-5-methyl-4-propan-2-ylphenol

C28H43NO — CID 58516483

IUPAC2-[(1R)-3-[butan-2-yl(propan-2-yl)amino]-1,2,2,3,3-pentadeuterio-1-(2,3-dimethylphenyl)propyl]-5-methyl-4-propan-2-ylphenol
SMILES[2H]C([2H])(N(C(C)C)C(C)CC)C([2H])([2H])[C@@]([2H])(c1cc(C(C)C)c(C)cc1O)c1cccc(C)c1C
InChIInChI=1S/C28H43NO/c1-10-22(8)29(19(4)5)15-14-25(24-13-11-12-20(6)23(24)9)27-17-26(18(2)3)21(7)16-28(27)30/h11-13,16-19,22,25,30H,10,14-15H2,1-9H3/t22?,25-/m1/s1/i14D2,15D2,25D
InChIKeyWXPIYHHUGWRURZ-YKFVVRMPSA-N
MW414.69 g/mol
LogP7.47
Rot. Bonds9

About 2-[(1R)-3-[butan-2-yl(propan-2-yl)amino]-1,2,2,3,3-pentadeuterio-1-(2,3-dimethylphenyl)propyl]-5-methyl-4-propan-2-ylphenol

2-[(1R)-3-[butan-2-yl(propan-2-yl)amino]-1,2,2,3,3-pentadeuterio-1-(2,3-dimethylphenyl)propyl]-5-methyl-4-propan-2-ylphenol (PubChem CID 58516483) has the molecular formula C28H43NO and a molecular weight of 414.69 g/mol. Its IUPAC name is 2-[(1R)-3-[butan-2-yl(propan-2-yl)amino]-1,2,2,3,3-pentadeuterio-1-(2,3-dimethylphenyl)propyl]-5-methyl-4-propan-2-ylphenol.

Molecular Properties

Compound Name2-[(1R)-3-[butan-2-yl(propan-2-yl)amino]-1,2,2,3,3-pentadeuterio-1-(2,3-dimethylphenyl)propyl]-5-methyl-4-propan-2-ylphenol
PubChem CID58516483
Molecular FormulaC28H43NO
Molecular Weight414.69 g/mol
Exact Mass414.37
IUPAC Name2-[(1R)-3-[butan-2-yl(propan-2-yl)amino]-1,2,2,3,3-pentadeuterio-1-(2,3-dimethylphenyl)propyl]-5-methyl-4-propan-2-ylphenol
SMILES[2H]C([2H])(N(C(C)C)C(C)CC)C([2H])([2H])[C@@]([2H])(c1cc(C(C)C)c(C)cc1O)c1cccc(C)c1C
InChIInChI=1S/C28H43NO/c1-10-22(8)29(19(4)5)15-14-25(24-13-11-12-20(6)23(24)9)27-17-26(18(2)3)21(7)16-28(27)30/h11-13,16-19,22,25,30H,10,14-15H2,1-9H3/t22?,25-/m1/s1/i14D2,15D2,25D
InChIKeyWXPIYHHUGWRURZ-YKFVVRMPSA-N
XLogP7.47
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.69
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1R)-3-[butan-2-yl(propan-2-yl)amino]-1,2,2,3,3-pentadeuterio-1-(2,3-dimethylphenyl)propyl]-5-methyl-4-propan-2-ylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-[butan-2-yl(propan-2-yl)amino]-1,2,2,3,3-pentadeuterio-1-(2,3-dimethylphenyl)propyl]-5-methyl-4-propan-2-ylphenol?
The IUPAC name of 2-[(1R)-3-[butan-2-yl(propan-2-yl)amino]-1,2,2,3,3-pentadeuterio-1-(2,3-dimethylphenyl)propyl]-5-methyl-4-propan-2-ylphenol (CID 58516483) is 2-[(1R)-3-[butan-2-yl(propan-2-yl)amino]-1,2,2,3,3-pentadeuterio-1-(2,3-dimethylphenyl)propyl]-5-methyl-4-propan-2-ylphenol.
What is the SMILES notation for 2-[(1R)-3-[butan-2-yl(propan-2-yl)amino]-1,2,2,3,3-pentadeuterio-1-(2,3-dimethylphenyl)propyl]-5-methyl-4-propan-2-ylphenol?
The canonical SMILES for 2-[(1R)-3-[butan-2-yl(propan-2-yl)amino]-1,2,2,3,3-pentadeuterio-1-(2,3-dimethylphenyl)propyl]-5-methyl-4-propan-2-ylphenol is [2H]C([2H])(N(C(C)C)C(C)CC)C([2H])([2H])[C@@]([2H])(c1cc(C(C)C)c(C)cc1O)c1cccc(C)c1C.
What is the InChIKey of 2-[(1R)-3-[butan-2-yl(propan-2-yl)amino]-1,2,2,3,3-pentadeuterio-1-(2,3-dimethylphenyl)propyl]-5-methyl-4-propan-2-ylphenol?
The InChIKey is WXPIYHHUGWRURZ-YKFVVRMPSA-N. The full InChI is InChI=1S/C28H43NO/c1-10-22(8)29(19(4)5)15-14-25(24-13-11-12-20(6)23(24)9)27-17-26(18(2)3)21(7)16-28(27)30/h11-13,16-19,22,25,30H,10,14-15H2,1-9H3/t22?,25-/m1/s1/i14D2,15D2,25D.
What are the key properties of 2-[(1R)-3-[butan-2-yl(propan-2-yl)amino]-1,2,2,3,3-pentadeuterio-1-(2,3-dimethylphenyl)propyl]-5-methyl-4-propan-2-ylphenol?
2-[(1R)-3-[butan-2-yl(propan-2-yl)amino]-1,2,2,3,3-pentadeuterio-1-(2,3-dimethylphenyl)propyl]-5-methyl-4-propan-2-ylphenol has a molecular weight of 414.69 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-[butan-2-yl(propan-2-yl)amino]-1,2,2,3,3-pentadeuterio-1-(2,3-dimethylphenyl)propyl]-5-methyl-4-propan-2-ylphenol is sourced from PubChem (CID 58516483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).