1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone

C28H32N2O2 — CID 147218247

IUPAC1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone
SMILESCC(=O)c1ccc([C@@H](c2cccc(O)c2)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)cc1
InChIInChI=1S/C28H32N2O2/c1-20-18-30(21(2)17-29(20)19-23-8-5-4-6-9-23)28(26-10-7-11-27(32)16-26)25-14-12-24(13-15-25)22(3)31/h4-16,20-21,28,32H,17-19H2,1-3H3/t20-,21+,28+/m1/s1
InChIKeyCGNVDUKSINWPNB-GGJMMHKRSA-N
MW428.58 g/mol
LogP5.28
Rot. Bonds6

About 1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone

1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone (PubChem CID 147218247) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone
PubChem CID147218247
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone
SMILESCC(=O)c1ccc([C@@H](c2cccc(O)c2)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)cc1
InChIInChI=1S/C28H32N2O2/c1-20-18-30(21(2)17-29(20)19-23-8-5-4-6-9-23)28(26-10-7-11-27(32)16-26)25-14-12-24(13-15-25)22(3)31/h4-16,20-21,28,32H,17-19H2,1-3H3/t20-,21+,28+/m1/s1
InChIKeyCGNVDUKSINWPNB-GGJMMHKRSA-N
XLogP5.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(S)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 159187189
1-[4-[(S)-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 58619544
1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 157312292
4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide;4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 160571913
3-[[(2R,5S)-4-[(R)-[4-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 59639509
N,N-diethyl-4-[[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 21025822
N,N-diethyl-4-[(R)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 10278822
3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid
CID 21250543
1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 158485143
2-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]acetic acid
CID 59945629
1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 58619561
3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide
CID 159128336

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone (CID 147218247) is 1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone is CC(=O)c1ccc([C@@H](c2cccc(O)c2)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)cc1.
What is the InChIKey of 1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone?
The InChIKey is CGNVDUKSINWPNB-GGJMMHKRSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-20-18-30(21(2)17-29(20)19-23-8-5-4-6-9-23)28(26-10-7-11-27(32)16-26)25-14-12-24(13-15-25)22(3)31/h4-16,20-21,28,32H,17-19H2,1-3H3/t20-,21+,28+/m1/s1.
What are the key properties of 1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone?
1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone has a molecular weight of 428.58 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone is sourced from PubChem (CID 147218247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).