2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide

C22H28N4O4 — CID 45214685

IUPAC2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2cccnc2)c(OC)c1
InChIInChI=1S/C22H28N4O4/c1-29-18-6-5-17(20(12-18)30-2)15-26-11-10-25-22(28)19(26)13-21(27)24-9-7-16-4-3-8-23-14-16/h3-6,8,12,14,19H,7,9-11,13,15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyXSPMIHPWKPJPIY-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.15
Rot. Bonds9

About 2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide

2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide (PubChem CID 45214685) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide
PubChem CID45214685
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2cccnc2)c(OC)c1
InChIInChI=1S/C22H28N4O4/c1-29-18-6-5-17(20(12-18)30-2)15-26-11-10-25-22(28)19(26)13-21(27)24-9-7-16-4-3-8-23-14-16/h3-6,8,12,14,19H,7,9-11,13,15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyXSPMIHPWKPJPIY-UHFFFAOYSA-N
XLogP1.15
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide
CID 45241040
2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide
CID 56890384
2-[(2R)-1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 95718709
N-[2-(3-methoxyphenyl)ethyl]-2-[1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24791715
2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide
CID 42394628
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)acetamide
CID 56899622
2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(5-methyl-1H-imidazol-2-yl)ethyl]acetamide
CID 45184742
2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 45192808
N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95717662
2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 45233956
2-[(2R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
CID 25385501
2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide
CID 95721705

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide?
The IUPAC name of 2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide (CID 45214685) is 2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide.
What is the SMILES notation for 2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide?
The canonical SMILES for 2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide is COc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2cccnc2)c(OC)c1.
What is the InChIKey of 2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide?
The InChIKey is XSPMIHPWKPJPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-29-18-6-5-17(20(12-18)30-2)15-26-11-10-25-22(28)19(26)13-21(27)24-9-7-16-4-3-8-23-14-16/h3-6,8,12,14,19H,7,9-11,13,15H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide?
2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide has a molecular weight of 412.49 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide is sourced from PubChem (CID 45214685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).