(6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one

C22H28N2O3 — CID 137342572

IUPAC(6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one
SMILESCCCOc1ccc(CN2CC(=O)N[C@@H](Cc3ccccc3)C2)cc1CO
InChIInChI=1S/C22H28N2O3/c1-2-10-27-21-9-8-18(11-19(21)16-25)13-24-14-20(23-22(26)15-24)12-17-6-4-3-5-7-17/h3-9,11,20,25H,2,10,12-16H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyDHHSCFZXBMUMHL-FQEVSTJZSA-N
MW368.48 g/mol
LogP2.51
Rot. Bonds8

About (6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one

(6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one (PubChem CID 137342572) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one
PubChem CID137342572
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one
SMILESCCCOc1ccc(CN2CC(=O)N[C@@H](Cc3ccccc3)C2)cc1CO
InChIInChI=1S/C22H28N2O3/c1-2-10-27-21-9-8-18(11-19(21)16-25)13-24-14-20(23-22(26)15-24)12-17-6-4-3-5-7-17/h3-9,11,20,25H,2,10,12-16H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyDHHSCFZXBMUMHL-FQEVSTJZSA-N
XLogP2.51
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one
CID 137337187
(6S)-4-benzyl-6-(hydroxymethyl)piperazin-2-one
CID 135156130
(6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one
CID 137338513
1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
CID 137339902
[5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol
CID 154817417
[5-[3-(morpholin-4-ylmethyl)phenyl]-2-propoxyphenyl]methanol
CID 72839517
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
(6S)-6-benzyl-4-(2,2-dimethylbutanoyl)piperazin-2-one
CID 137335175
methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate
CID 57025518
(6S)-6-benzyl-4-[2-(1-benzylpiperidin-4-yl)acetyl]piperazin-2-one
CID 137334191
2-benzyl-1-propoxy-4-propylbenzene
CID 170893890
6-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-N-ethylpyridine-3-carboxamide
CID 137340358

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one (CID 137342572) is (6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one is CCCOc1ccc(CN2CC(=O)N[C@@H](Cc3ccccc3)C2)cc1CO.
What is the InChIKey of (6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one?
The InChIKey is DHHSCFZXBMUMHL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-2-10-27-21-9-8-18(11-19(21)16-25)13-24-14-20(23-22(26)15-24)12-17-6-4-3-5-7-17/h3-9,11,20,25H,2,10,12-16H2,1H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one?
(6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one has a molecular weight of 368.48 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one is sourced from PubChem (CID 137342572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).