2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide

C22H28N4O3 — CID 42515124

IUPAC2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N(C)Cc1ccccn1
InChIInChI=1S/C22H28N4O3/c1-3-29-20-10-5-4-8-17(20)15-26-13-12-24-22(28)19(26)14-21(27)25(2)16-18-9-6-7-11-23-18/h4-11,19H,3,12-16H2,1-2H3,(H,24,28)/t19-/m0/s1
InChIKeyRJIMXXQJVLZBTC-IBGZPJMESA-N
MW396.49 g/mol
LogP1.83
Rot. Bonds8

About 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide

2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 42515124) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
PubChem CID42515124
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N(C)Cc1ccccn1
InChIInChI=1S/C22H28N4O3/c1-3-29-20-10-5-4-8-17(20)15-26-13-12-24-22(28)19(26)14-21(27)25(2)16-18-9-6-7-11-23-18/h4-11,19H,3,12-16H2,1-2H3,(H,24,28)/t19-/m0/s1
InChIKeyRJIMXXQJVLZBTC-IBGZPJMESA-N
XLogP1.83
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propylacetamide
CID 95708335
2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 45252843
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95723540
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
CID 42117202
2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide
CID 45247520
(3R)-4-[(2-ethoxyphenyl)methyl]-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one
CID 95722194
N-(2-methoxyethyl)-2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 56885671
N-(2-amino-2-oxoethyl)-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56906729
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide
CID 95723316
2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848182
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-N-methyl-2-[(2S)-3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
CID 95718298
(3R)-4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one
CID 95714986

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide (CID 42515124) is 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide is CCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N(C)Cc1ccccn1.
What is the InChIKey of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is RJIMXXQJVLZBTC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-29-20-10-5-4-8-17(20)15-26-13-12-24-22(28)19(26)14-21(27)25(2)16-18-9-6-7-11-23-18/h4-11,19H,3,12-16H2,1-2H3,(H,24,28)/t19-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide?
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 396.49 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 42515124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).