(3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one

C20H21BrN2O3 — CID 93114358

IUPAC(3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one
SMILESCCOc1ccccc1N1CCN(C(=O)c2cccc(Br)c2)[C@@H](C)C1=O
InChIInChI=1S/C20H21BrN2O3/c1-3-26-18-10-5-4-9-17(18)23-12-11-22(14(2)19(23)24)20(25)15-7-6-8-16(21)13-15/h4-10,13-14H,3,11-12H2,1-2H3/t14-/m0/s1
InChIKeyPPUOPQYGQZHCCV-AWEZNQCLSA-N
MW417.30 g/mol
LogP3.73
Rot. Bonds4

About (3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one

(3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one (PubChem CID 93114358) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is (3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one
PubChem CID93114358
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name(3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one
SMILESCCOc1ccccc1N1CCN(C(=O)c2cccc(Br)c2)[C@@H](C)C1=O
InChIInChI=1S/C20H21BrN2O3/c1-3-26-18-10-5-4-9-17(18)23-12-11-22(14(2)19(23)24)20(25)15-7-6-8-16(21)13-15/h4-10,13-14H,3,11-12H2,1-2H3/t14-/m0/s1
InChIKeyPPUOPQYGQZHCCV-AWEZNQCLSA-N
XLogP3.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-(3-bromobenzoyl)-1-(2-methoxyphenyl)-3-methylpiperazin-2-one
CID 93322783
1-(2-ethoxyphenyl)-4-(2-methoxybenzoyl)-3-methylpiperazin-2-one
CID 42847356
(3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one
CID 93290677
1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one
CID 46155649
(3R)-1-(2,4-difluorophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93321851
(3R)-3-methyl-4-(3-methylbenzoyl)-1-(2-phenylphenyl)piperazin-2-one
CID 93323612
1-(4-bromophenyl)-4-(3-methoxybenzoyl)-3-methylpiperazin-2-one
CID 71954781
(3R)-4-(4-methoxybenzoyl)-3-methyl-1-naphthalen-1-ylpiperazin-2-one
CID 93292659
(3S)-1-(2-methoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one
CID 93292651
4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one
CID 46036269
(3S)-4-(3,4-dichlorobenzoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one
CID 93322176
4-(furan-2-carbonyl)-1-(2-methoxyphenyl)-3-methylpiperazin-2-one
CID 24716235

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one (CID 93114358) is (3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one is CCOc1ccccc1N1CCN(C(=O)c2cccc(Br)c2)[C@@H](C)C1=O.
What is the InChIKey of (3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one?
The InChIKey is PPUOPQYGQZHCCV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-3-26-18-10-5-4-9-17(18)23-12-11-22(14(2)19(23)24)20(25)15-7-6-8-16(21)13-15/h4-10,13-14H,3,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one?
(3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one has a molecular weight of 417.30 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 93114358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).