(3S)-3-benzyl-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-2-one

C20H23ClN2O3 — CID 77094113

IUPAC(3S)-3-benzyl-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-2-one
SMILESCOc1ccc(CN2CCNC(=O)[C@@H]2Cc2ccccc2)c(Cl)c1OC
InChIInChI=1S/C20H23ClN2O3/c1-25-17-9-8-15(18(21)19(17)26-2)13-23-11-10-22-20(24)16(23)12-14-6-4-3-5-7-14/h3-9,16H,10-13H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyZIPFRYARFHUXRU-INIZCTEOSA-N
MW374.87 g/mol
LogP2.90
Rot. Bonds6

About (3S)-3-benzyl-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-2-one

(3S)-3-benzyl-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-2-one (PubChem CID 77094113) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is (3S)-3-benzyl-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-2-one
PubChem CID77094113
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name(3S)-3-benzyl-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-2-one
SMILESCOc1ccc(CN2CCNC(=O)[C@@H]2Cc2ccccc2)c(Cl)c1OC
InChIInChI=1S/C20H23ClN2O3/c1-25-17-9-8-15(18(21)19(17)26-2)13-23-11-10-22-20(24)16(23)12-14-6-4-3-5-7-14/h3-9,16H,10-13H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyZIPFRYARFHUXRU-INIZCTEOSA-N
XLogP2.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120767334
(3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812166
(3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one
CID 77091485
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42215171
1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120767853
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propan-2-ylacetamide
CID 95716903
2-[[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl]-6-methyl-1H-quinolin-4-one
CID 97115671
3-benzyl-4-ethyl-1,4-diazepan-2-one
CID 146122720
4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidine
CID 117427876
2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848078
(3S)-3-benzyl-4-(2,2-dimethyl-3-morpholin-4-ylpropyl)piperazin-2-one
CID 77093362
(3S)-4-benzyl-3-methylpiperazin-2-one
CID 129362839

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-3-benzyl-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-2-one (CID 77094113) is (3S)-3-benzyl-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-benzyl-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-3-benzyl-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-2-one is COc1ccc(CN2CCNC(=O)[C@@H]2Cc2ccccc2)c(Cl)c1OC.
What is the InChIKey of (3S)-3-benzyl-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-2-one?
The InChIKey is ZIPFRYARFHUXRU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-25-17-9-8-15(18(21)19(17)26-2)13-23-11-10-22-20(24)16(23)12-14-6-4-3-5-7-14/h3-9,16H,10-13H2,1-2H3,(H,22,24)/t16-/m0/s1.
What are the key properties of (3S)-3-benzyl-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-2-one?
(3S)-3-benzyl-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-2-one has a molecular weight of 374.87 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 77094113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).