1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone

C23H30N2O2 — CID 158824822

IUPAC1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESC[C@@H]1CN(Cc2ccc(C(=O)CO)cc2)C[C@H](C)N1CCc1ccccc1
InChIInChI=1S/C23H30N2O2/c1-18-14-24(16-21-8-10-22(11-9-21)23(27)17-26)15-19(2)25(18)13-12-20-6-4-3-5-7-20/h3-11,18-19,26H,12-17H2,1-2H3/t18-,19+
InChIKeyIWICDUJUFSHHBN-KDURUIRLSA-N
MW366.51 g/mol
LogP3.00
Rot. Bonds7

About 1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone

1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (PubChem CID 158824822) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
PubChem CID158824822
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESC[C@@H]1CN(Cc2ccc(C(=O)CO)cc2)C[C@H](C)N1CCc1ccccc1
InChIInChI=1S/C23H30N2O2/c1-18-14-24(16-21-8-10-22(11-9-21)23(27)17-26)15-19(2)25(18)13-12-20-6-4-3-5-7-20/h3-11,18-19,26H,12-17H2,1-2H3/t18-,19+
InChIKeyIWICDUJUFSHHBN-KDURUIRLSA-N
XLogP3.00
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone with MolForge

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Related Compounds

1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 147523502
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 161485556
1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 157339712
4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259883
(2R)-1-benzyl-2,6-dimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]piperazine
CID 144920787
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 148715636
2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone
CID 160501122
4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid
CID 135259907
(1,4-dibenzyl-6-methylpiperazin-2-yl)methanol
CID 135137500
1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 162217513

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (CID 158824822) is 1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is C[C@@H]1CN(Cc2ccc(C(=O)CO)cc2)C[C@H](C)N1CCc1ccccc1.
What is the InChIKey of 1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The InChIKey is IWICDUJUFSHHBN-KDURUIRLSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-18-14-24(16-21-8-10-22(11-9-21)23(27)17-26)15-19(2)25(18)13-12-20-6-4-3-5-7-20/h3-11,18-19,26H,12-17H2,1-2H3/t18-,19+.
What are the key properties of 1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone has a molecular weight of 366.51 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 158824822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).