(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one

C22H26N2O4 — CID 93322248

IUPAC(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
SMILESCOc1ccc(N2CCN(C(=O)CCc3ccccc3)[C@@H](C)C2=O)cc1OC
InChIInChI=1S/C22H26N2O4/c1-16-22(26)24(18-10-11-19(27-2)20(15-18)28-3)14-13-23(16)21(25)12-9-17-7-5-4-6-8-17/h4-8,10-11,15-16H,9,12-14H2,1-3H3/t16-/m0/s1
InChIKeyBVKYLMHOPGBBLN-INIZCTEOSA-N
MW382.46 g/mol
LogP2.90
Rot. Bonds6

About (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one

(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one (PubChem CID 93322248) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
PubChem CID93322248
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
SMILESCOc1ccc(N2CCN(C(=O)CCc3ccccc3)[C@@H](C)C2=O)cc1OC
InChIInChI=1S/C22H26N2O4/c1-16-22(26)24(18-10-11-19(27-2)20(15-18)28-3)14-13-23(16)21(25)12-9-17-7-5-4-6-8-17/h4-8,10-11,15-16H,9,12-14H2,1-3H3/t16-/m0/s1
InChIKeyBVKYLMHOPGBBLN-INIZCTEOSA-N
XLogP2.90
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 24716469
(3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 93290787
1-(3-chloro-4-fluorophenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 46036282
3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one
CID 46036176
(3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one
CID 93321618
4-(cyclopropanecarbonyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 24715846
4-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-N-propan-2-ylpiperazine-1-carboxamide
CID 24716696
1-(2-chlorophenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 46036234
(3R)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-methylbenzoyl)piperazin-2-one
CID 93292424
(3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 93322610
1-(2-fluoro-5-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 46036097
(3R)-4-(3-chlorobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 93322613

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one?
The IUPAC name of (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one (CID 93322248) is (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one?
The canonical SMILES for (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one is COc1ccc(N2CCN(C(=O)CCc3ccccc3)[C@@H](C)C2=O)cc1OC.
What is the InChIKey of (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one?
The InChIKey is BVKYLMHOPGBBLN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-16-22(26)24(18-10-11-19(27-2)20(15-18)28-3)14-13-23(16)21(25)12-9-17-7-5-4-6-8-17/h4-8,10-11,15-16H,9,12-14H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one?
(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one has a molecular weight of 382.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one is sourced from PubChem (CID 93322248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).