N-benzyl-N-[4-hydroxy-2,6-dimethyl-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,3-dimethylbutanamide

C31H39NO2 — CID 23114027

IUPACN-benzyl-N-[4-hydroxy-2,6-dimethyl-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,3-dimethylbutanamide
SMILESCc1cc(O)c(Cc2ccc(C(C)C)cc2)c(C)c1N(Cc1ccccc1)C(=O)CC(C)(C)C
InChIInChI=1S/C31H39NO2/c1-21(2)26-15-13-24(14-16-26)18-27-23(4)30(22(3)17-28(27)33)32(29(34)19-31(5,6)7)20-25-11-9-8-10-12-25/h8-17,21,33H,18-20H2,1-7H3
InChIKeyDXGLICPZLXDJKN-UHFFFAOYSA-N
MW457.66 g/mol
LogP7.69
Rot. Bonds7

About N-benzyl-N-[4-hydroxy-2,6-dimethyl-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,3-dimethylbutanamide

N-benzyl-N-[4-hydroxy-2,6-dimethyl-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,3-dimethylbutanamide (PubChem CID 23114027) has the molecular formula C31H39NO2 and a molecular weight of 457.66 g/mol. Its IUPAC name is N-benzyl-N-[4-hydroxy-2,6-dimethyl-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-benzyl-N-[4-hydroxy-2,6-dimethyl-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,3-dimethylbutanamide
PubChem CID23114027
Molecular FormulaC31H39NO2
Molecular Weight457.66 g/mol
Exact Mass457.30
IUPAC NameN-benzyl-N-[4-hydroxy-2,6-dimethyl-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,3-dimethylbutanamide
SMILESCc1cc(O)c(Cc2ccc(C(C)C)cc2)c(C)c1N(Cc1ccccc1)C(=O)CC(C)(C)C
InChIInChI=1S/C31H39NO2/c1-21(2)26-15-13-24(14-16-26)18-27-23(4)30(22(3)17-28(27)33)32(29(34)19-31(5,6)7)20-25-11-9-8-10-12-25/h8-17,21,33H,18-20H2,1-7H3
InChIKeyDXGLICPZLXDJKN-UHFFFAOYSA-N
XLogP7.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-hydroxy-2,6-dimethyl-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-benzyl-N-[4-hydroxy-2,6-dimethyl-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,3-dimethylbutanamide (CID 23114027) is N-benzyl-N-[4-hydroxy-2,6-dimethyl-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-benzyl-N-[4-hydroxy-2,6-dimethyl-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-benzyl-N-[4-hydroxy-2,6-dimethyl-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,3-dimethylbutanamide is Cc1cc(O)c(Cc2ccc(C(C)C)cc2)c(C)c1N(Cc1ccccc1)C(=O)CC(C)(C)C.
What is the InChIKey of N-benzyl-N-[4-hydroxy-2,6-dimethyl-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,3-dimethylbutanamide?
The InChIKey is DXGLICPZLXDJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO2/c1-21(2)26-15-13-24(14-16-26)18-27-23(4)30(22(3)17-28(27)33)32(29(34)19-31(5,6)7)20-25-11-9-8-10-12-25/h8-17,21,33H,18-20H2,1-7H3.
What are the key properties of N-benzyl-N-[4-hydroxy-2,6-dimethyl-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,3-dimethylbutanamide?
N-benzyl-N-[4-hydroxy-2,6-dimethyl-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 457.66 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-hydroxy-2,6-dimethyl-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23114027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).