4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol

C32H41ClN2O — CID 2147369

IUPAC4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc([C@@H](c2ccc(Cl)cc2)N2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H41ClN2O/c1-31(2,3)27-20-25(21-28(30(27)36)32(4,5)6)29(24-12-14-26(33)15-13-24)35-18-16-34(17-19-35)22-23-10-8-7-9-11-23/h7-15,20-21,29,36H,16-19,22H2,1-6H3/t29-/m1/s1
InChIKeyRYXWVOIAHOWXOH-GDLZYMKVSA-N
MW505.15 g/mol
LogP7.55
Rot. Bonds5

About 4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol

4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol (PubChem CID 2147369) has the molecular formula C32H41ClN2O and a molecular weight of 505.15 g/mol. Its IUPAC name is 4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
PubChem CID2147369
Molecular FormulaC32H41ClN2O
Molecular Weight505.15 g/mol
Exact Mass504.29
IUPAC Name4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc([C@@H](c2ccc(Cl)cc2)N2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H41ClN2O/c1-31(2,3)27-20-25(21-28(30(27)36)32(4,5)6)29(24-12-14-26(33)15-13-24)35-18-16-34(17-19-35)22-23-10-8-7-9-11-23/h7-15,20-21,29,36H,16-19,22H2,1-6H3/t29-/m1/s1
InChIKeyRYXWVOIAHOWXOH-GDLZYMKVSA-N
XLogP7.55
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.15
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(S)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
CID 2147371
2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol
CID 2129967
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 76956506
1-[(4-chlorophenyl)-phenylmethyl]-4-[(4-methylphenyl)methyl]piperazine;dihydrochloride
CID 171382098
2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
CID 19026979
2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 4102594
3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide
CID 139669266
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4618244
2,6-ditert-butyl-4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 2143746
1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine
CID 44523966
6-(chloromethyl)-2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 46933339

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol (CID 2147369) is 4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc([C@@H](c2ccc(Cl)cc2)N2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol?
The InChIKey is RYXWVOIAHOWXOH-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H41ClN2O/c1-31(2,3)27-20-25(21-28(30(27)36)32(4,5)6)29(24-12-14-26(33)15-13-24)35-18-16-34(17-19-35)22-23-10-8-7-9-11-23/h7-15,20-21,29,36H,16-19,22H2,1-6H3/t29-/m1/s1.
What are the key properties of 4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol?
4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol has a molecular weight of 505.15 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 2147369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).