3-[[(2S)-4-benzyl-2-methylpiperazin-1-yl]-(4-tert-butylphenyl)methyl]phenol

C29H36N2O — CID 10342555

IUPAC3-[[(2S)-4-benzyl-2-methylpiperazin-1-yl]-(4-tert-butylphenyl)methyl]phenol
SMILESC[C@H]1CN(Cc2ccccc2)CCN1C(c1ccc(C(C)(C)C)cc1)c1cccc(O)c1
InChIInChI=1S/C29H36N2O/c1-22-20-30(21-23-9-6-5-7-10-23)17-18-31(22)28(25-11-8-12-27(32)19-25)24-13-15-26(16-14-24)29(2,3)4/h5-16,19,22,28,32H,17-18,20-21H2,1-4H3/t22-,28?/m0/s1
InChIKeyAHXMJVFHPCQZOY-XYXHBKGXSA-N
MW428.62 g/mol
LogP5.99
Rot. Bonds5

About 3-[[(2S)-4-benzyl-2-methylpiperazin-1-yl]-(4-tert-butylphenyl)methyl]phenol

3-[[(2S)-4-benzyl-2-methylpiperazin-1-yl]-(4-tert-butylphenyl)methyl]phenol (PubChem CID 10342555) has the molecular formula C29H36N2O and a molecular weight of 428.62 g/mol. Its IUPAC name is 3-[[(2S)-4-benzyl-2-methylpiperazin-1-yl]-(4-tert-butylphenyl)methyl]phenol.

Molecular Properties

Compound Name3-[[(2S)-4-benzyl-2-methylpiperazin-1-yl]-(4-tert-butylphenyl)methyl]phenol
PubChem CID10342555
Molecular FormulaC29H36N2O
Molecular Weight428.62 g/mol
Exact Mass428.28
IUPAC Name3-[[(2S)-4-benzyl-2-methylpiperazin-1-yl]-(4-tert-butylphenyl)methyl]phenol
SMILESC[C@H]1CN(Cc2ccccc2)CCN1C(c1ccc(C(C)(C)C)cc1)c1cccc(O)c1
InChIInChI=1S/C29H36N2O/c1-22-20-30(21-23-9-6-5-7-10-23)17-18-31(22)28(25-11-8-12-27(32)19-25)24-13-15-26(16-14-24)29(2,3)4/h5-16,19,22,28,32H,17-18,20-21H2,1-4H3/t22-,28?/m0/s1
InChIKeyAHXMJVFHPCQZOY-XYXHBKGXSA-N
XLogP5.99
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-benzyl-2-methylpiperazin-1-yl]-(4-tert-butylphenyl)methyl]phenol?
The IUPAC name of 3-[[(2S)-4-benzyl-2-methylpiperazin-1-yl]-(4-tert-butylphenyl)methyl]phenol (CID 10342555) is 3-[[(2S)-4-benzyl-2-methylpiperazin-1-yl]-(4-tert-butylphenyl)methyl]phenol.
What is the SMILES notation for 3-[[(2S)-4-benzyl-2-methylpiperazin-1-yl]-(4-tert-butylphenyl)methyl]phenol?
The canonical SMILES for 3-[[(2S)-4-benzyl-2-methylpiperazin-1-yl]-(4-tert-butylphenyl)methyl]phenol is C[C@H]1CN(Cc2ccccc2)CCN1C(c1ccc(C(C)(C)C)cc1)c1cccc(O)c1.
What is the InChIKey of 3-[[(2S)-4-benzyl-2-methylpiperazin-1-yl]-(4-tert-butylphenyl)methyl]phenol?
The InChIKey is AHXMJVFHPCQZOY-XYXHBKGXSA-N. The full InChI is InChI=1S/C29H36N2O/c1-22-20-30(21-23-9-6-5-7-10-23)17-18-31(22)28(25-11-8-12-27(32)19-25)24-13-15-26(16-14-24)29(2,3)4/h5-16,19,22,28,32H,17-18,20-21H2,1-4H3/t22-,28?/m0/s1.
What are the key properties of 3-[[(2S)-4-benzyl-2-methylpiperazin-1-yl]-(4-tert-butylphenyl)methyl]phenol?
3-[[(2S)-4-benzyl-2-methylpiperazin-1-yl]-(4-tert-butylphenyl)methyl]phenol has a molecular weight of 428.62 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-4-benzyl-2-methylpiperazin-1-yl]-(4-tert-butylphenyl)methyl]phenol is sourced from PubChem (CID 10342555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).