1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone

C29H34N2O — CID 157312292

IUPAC1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(c2ccccc2)N2C[C@@H](C)N(Cc3ccc(C)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C29H34N2O/c1-21-10-12-25(13-11-21)20-30-18-23(3)31(19-22(30)2)29(27-8-6-5-7-9-27)28-16-14-26(15-17-28)24(4)32/h5-17,22-23,29H,18-20H2,1-4H3/t22-,23+,29?/m1/s1
InChIKeyLRNBJISDOBEQBJ-NIMHCUBFSA-N
MW426.60 g/mol
LogP5.88
Rot. Bonds6

About 1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone

1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone (PubChem CID 157312292) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is 1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone
PubChem CID157312292
Molecular FormulaC29H34N2O
Molecular Weight426.60 g/mol
Exact Mass426.27
IUPAC Name1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(c2ccccc2)N2C[C@@H](C)N(Cc3ccc(C)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C29H34N2O/c1-21-10-12-25(13-11-21)20-30-18-23(3)31(19-22(30)2)29(27-8-6-5-7-9-27)28-16-14-26(15-17-28)24(4)32/h5-17,22-23,29H,18-20H2,1-4H3/t22-,23+,29?/m1/s1
InChIKeyLRNBJISDOBEQBJ-NIMHCUBFSA-N
XLogP5.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone with MolForge

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Related Compounds

1-[4-[(S)-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 58619544
1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone
CID 147218247
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-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 58619561
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
4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10720177
N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
CID 69099841
N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
CID 89419360
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
N,N-diethyl-4-[[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 21025822
1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone
CID 59945672
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone (CID 157312292) is 1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone is CC(=O)c1ccc(C(c2ccccc2)N2C[C@@H](C)N(Cc3ccc(C)cc3)C[C@@H]2C)cc1.
What is the InChIKey of 1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone?
The InChIKey is LRNBJISDOBEQBJ-NIMHCUBFSA-N. The full InChI is InChI=1S/C29H34N2O/c1-21-10-12-25(13-11-21)20-30-18-23(3)31(19-22(30)2)29(27-8-6-5-7-9-27)28-16-14-26(15-17-28)24(4)32/h5-17,22-23,29H,18-20H2,1-4H3/t22-,23+,29?/m1/s1.
What are the key properties of 1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone?
1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone has a molecular weight of 426.60 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone is sourced from PubChem (CID 157312292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).