2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide

C23H35N3O4 — CID 42117202

IUPAC2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
SMILESCCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N(C)CCC1CCOCC1
InChIInChI=1S/C23H35N3O4/c1-3-30-21-7-5-4-6-19(21)17-26-13-11-24-23(28)20(26)16-22(27)25(2)12-8-18-9-14-29-15-10-18/h4-7,18,20H,3,8-17H2,1-2H3,(H,24,28)/t20-/m0/s1
InChIKeyQPMXPAPFFUJPCI-FQEVSTJZSA-N
MW417.55 g/mol
LogP2.05
Rot. Bonds9

About 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide

2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide (PubChem CID 42117202) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
PubChem CID42117202
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
SMILESCCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N(C)CCC1CCOCC1
InChIInChI=1S/C23H35N3O4/c1-3-30-21-7-5-4-6-19(21)17-26-13-11-24-23(28)20(26)16-22(27)25(2)12-8-18-9-14-29-15-10-18/h4-7,18,20H,3,8-17H2,1-2H3,(H,24,28)/t20-/m0/s1
InChIKeyQPMXPAPFFUJPCI-FQEVSTJZSA-N
XLogP2.05
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.05
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-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
CID 24817386
2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 45252843
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 42515124
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95723540
2-[(2S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
CID 25458702
(3R)-4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one
CID 95714986
N-(2-methoxyethyl)-2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 56885671
N-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 45242796
(3R)-4-[(2-ethoxyphenyl)methyl]-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one
CID 95722194
N-(2-amino-2-oxoethyl)-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56906729
N-butyl-2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 45230540

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide?
The IUPAC name of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide (CID 42117202) is 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide is CCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N(C)CCC1CCOCC1.
What is the InChIKey of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide?
The InChIKey is QPMXPAPFFUJPCI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-3-30-21-7-5-4-6-19(21)17-26-13-11-24-23(28)20(26)16-22(27)25(2)12-8-18-9-14-29-15-10-18/h4-7,18,20H,3,8-17H2,1-2H3,(H,24,28)/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide?
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide has a molecular weight of 417.55 g/mol, XLogP of 2.05, 9 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-[2-(oxan-4-yl)ethyl]acetamide is sourced from PubChem (CID 42117202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).