1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione

C21H24N2O2 — CID 51926961

IUPAC1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione
SMILESCN1CCN(C(=O)CCC(=O)c2ccccc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H24N2O2/c1-22-14-15-23(19(16-22)17-8-4-2-5-9-17)21(25)13-12-20(24)18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3/t19-/m1/s1
InChIKeyUAEWOTPETXDICW-LJQANCHMSA-N
MW336.44 g/mol
LogP3.16
Rot. Bonds5

About 1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione

1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 51926961) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID51926961
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione
SMILESCN1CCN(C(=O)CCC(=O)c2ccccc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H24N2O2/c1-22-14-15-23(19(16-22)17-8-4-2-5-9-17)21(25)13-12-20(24)18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3/t19-/m1/s1
InChIKeyUAEWOTPETXDICW-LJQANCHMSA-N
XLogP3.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione
CID 51926959
1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione
CID 71891108
(4-methyl-2-phenylpiperazin-1-yl)-phenylmethanone
CID 4069484
5-amino-1-(4-methyl-2-phenylpiperazin-1-yl)hexan-1-one
CID 82846107
1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 94599269
N-[(2R)-4-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide
CID 124816393
3-indol-1-yl-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 71899042
2-(3-acetylphenoxy)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 55394267
2-(2-fluorophenyl)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]ethanone
CID 38169510
3-methyl-N-[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 51251955
[(2S)-4-methyl-2-phenylpiperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 100836872
(4-methoxyphenyl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 37332417

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione (CID 51926961) is 1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione is CN1CCN(C(=O)CCC(=O)c2ccccc2)[C@@H](c2ccccc2)C1.
What is the InChIKey of 1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is UAEWOTPETXDICW-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-22-14-15-23(19(16-22)17-8-4-2-5-9-17)21(25)13-12-20(24)18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3/t19-/m1/s1.
What are the key properties of 1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione?
1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 336.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 51926961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).