(6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one

C23H31N3O3 — CID 137338513

IUPAC(6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one
SMILESCOc1cccc(CN2CC(=O)N[C@@H](Cc3ccccc3)C2)c1OCCN(C)C
InChIInChI=1S/C23H31N3O3/c1-25(2)12-13-29-23-19(10-7-11-21(23)28-3)15-26-16-20(24-22(27)17-26)14-18-8-5-4-6-9-18/h4-11,20H,12-17H2,1-3H3,(H,24,27)/t20-/m0/s1
InChIKeyKKKWNDANMQBOJX-FQEVSTJZSA-N
MW397.52 g/mol
LogP2.18
Rot. Bonds9

About (6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one

(6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one (PubChem CID 137338513) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is (6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one
PubChem CID137338513
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name(6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one
SMILESCOc1cccc(CN2CC(=O)N[C@@H](Cc3ccccc3)C2)c1OCCN(C)C
InChIInChI=1S/C23H31N3O3/c1-25(2)12-13-29-23-19(10-7-11-21(23)28-3)15-26-16-20(24-22(27)17-26)14-18-8-5-4-6-9-18/h4-11,20H,12-17H2,1-3H3,(H,24,27)/t20-/m0/s1
InChIKeyKKKWNDANMQBOJX-FQEVSTJZSA-N
XLogP2.18
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one
CID 137337187
2-[2-methoxy-6-[(4-methoxypiperidin-1-yl)methyl]phenoxy]-N,N-dimethylethanamine
CID 77097842
1-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22682335
(6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one
CID 137342572
8-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
CID 70706140
[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methanol
CID 43471611
3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-N,N-dimethylpropan-1-amine
CID 170866694
3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 137341207
3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856274
3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856251
2-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]ethanol
CID 39289555
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 77094318

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one (CID 137338513) is (6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one is COc1cccc(CN2CC(=O)N[C@@H](Cc3ccccc3)C2)c1OCCN(C)C.
What is the InChIKey of (6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one?
The InChIKey is KKKWNDANMQBOJX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-25(2)12-13-29-23-19(10-7-11-21(23)28-3)15-26-16-20(24-22(27)17-26)14-18-8-5-4-6-9-18/h4-11,20H,12-17H2,1-3H3,(H,24,27)/t20-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one?
(6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one has a molecular weight of 397.52 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one is sourced from PubChem (CID 137338513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).