(3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one

C22H28N2O — CID 93321080

IUPAC(3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one
SMILESC[C@@H]1C(=O)N(c2ccc(C(C)(C)C)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C22H28N2O/c1-17-21(25)24(20-12-10-19(11-13-20)22(2,3)4)15-14-23(17)16-18-8-6-5-7-9-18/h5-13,17H,14-16H2,1-4H3/t17-/m1/s1
InChIKeyPPQIGKLGOILCBT-QGZVFWFLSA-N
MW336.48 g/mol
LogP4.22
Rot. Bonds3

About (3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one

(3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one (PubChem CID 93321080) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is (3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one
PubChem CID93321080
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name(3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one
SMILESC[C@@H]1C(=O)N(c2ccc(C(C)(C)C)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C22H28N2O/c1-17-21(25)24(20-12-10-19(11-13-20)22(2,3)4)15-14-23(17)16-18-8-6-5-7-9-18/h5-13,17H,14-16H2,1-4H3/t17-/m1/s1
InChIKeyPPQIGKLGOILCBT-QGZVFWFLSA-N
XLogP4.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzyl-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 24715820
4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one
CID 46035819
1-(4-tert-butylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 46035826
(3S)-4-benzyl-1-(2-fluorophenyl)-3-methylpiperazin-2-one
CID 93322662
(3R)-4-benzyl-1-(2,4-dichlorophenyl)-3-methylpiperazin-2-one
CID 93321458
4-benzyl-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one
CID 24716306
(3R)-4-[(2,6-difluorophenyl)methyl]-3-methyl-1-(4-phenylphenyl)piperazin-2-one
CID 93322529
4-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]piperazin-2-one
CID 46035767
1-(3-fluorophenyl)-4-[(4-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 24715881
methyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 42847260
(3S)-4-[(2-fluorophenyl)methyl]-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one
CID 93290605
4-[(4-methoxyphenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]piperazin-2-one
CID 46035768

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one?
The IUPAC name of (3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one (CID 93321080) is (3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one is C[C@@H]1C(=O)N(c2ccc(C(C)(C)C)cc2)CCN1Cc1ccccc1.
What is the InChIKey of (3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one?
The InChIKey is PPQIGKLGOILCBT-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N2O/c1-17-21(25)24(20-12-10-19(11-13-20)22(2,3)4)15-14-23(17)16-18-8-6-5-7-9-18/h5-13,17H,14-16H2,1-4H3/t17-/m1/s1.
What are the key properties of (3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one?
(3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one has a molecular weight of 336.48 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 93321080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).