(3S)-1-benzyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperazin-2-one

C22H28N2O3 — CID 124752049

IUPAC(3S)-1-benzyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperazin-2-one
SMILESCOc1cc(C)ccc1OCCN1CCN(Cc2ccccc2)C(=O)[C@@H]1C
InChIInChI=1S/C22H28N2O3/c1-17-9-10-20(21(15-17)26-3)27-14-13-23-11-12-24(22(25)18(23)2)16-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16H2,1-3H3/t18-/m0/s1
InChIKeyIIPKVSLGKATUBP-SFHVURJKSA-N
MW368.48 g/mol
LogP3.12
Rot. Bonds7

About (3S)-1-benzyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperazin-2-one

(3S)-1-benzyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperazin-2-one (PubChem CID 124752049) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3S)-1-benzyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperazin-2-one
PubChem CID124752049
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(3S)-1-benzyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperazin-2-one
SMILESCOc1cc(C)ccc1OCCN1CCN(Cc2ccccc2)C(=O)[C@@H]1C
InChIInChI=1S/C22H28N2O3/c1-17-9-10-20(21(15-17)26-3)27-14-13-23-11-12-24(22(25)18(23)2)16-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16H2,1-3H3/t18-/m0/s1
InChIKeyIIPKVSLGKATUBP-SFHVURJKSA-N
XLogP3.12
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-benzyl-4-[2-(2,4-dimethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione
CID 165425878
(3R)-4-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 99928517
N-(1-benzylpiperidin-4-yl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 29291844
(3R)-1-(2-methoxy-5-methylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
CID 93292204
(2S,6R)-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 887366
(3R)-1-benzyl-4-[2-(2-ethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione
CID 165423642
[1-[2-(2-methoxy-4-methylphenoxy)ethyl]piperidin-2-yl]methanamine;dihydrochloride
CID 154903203
3-(2-methoxy-4-methylphenoxy)-N-methyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)propanamide
CID 86936136
8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one
CID 23525570
1-(3-chloropropoxy)-2-methoxy-4-methylbenzene
CID 23036323
1-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-(3-methoxypropyl)piperidine
CID 134712618
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-1-benzyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperazin-2-one (CID 124752049) is (3S)-1-benzyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-1-benzyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-1-benzyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperazin-2-one is COc1cc(C)ccc1OCCN1CCN(Cc2ccccc2)C(=O)[C@@H]1C.
What is the InChIKey of (3S)-1-benzyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperazin-2-one?
The InChIKey is IIPKVSLGKATUBP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-17-9-10-20(21(15-17)26-3)27-14-13-23-11-12-24(22(25)18(23)2)16-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16H2,1-3H3/t18-/m0/s1.
What are the key properties of (3S)-1-benzyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperazin-2-one?
(3S)-1-benzyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperazin-2-one has a molecular weight of 368.48 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 124752049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).