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

C22H28N4O5 — CID 42394628

IUPAC2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide
SMILESCOc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCCOc2cccnc2)c1OC
InChIInChI=1S/C22H28N4O5/c1-29-19-7-3-5-16(21(19)30-2)15-26-11-9-25-22(28)18(26)13-20(27)24-10-12-31-17-6-4-8-23-14-17/h3-8,14,18H,9-13,15H2,1-2H3,(H,24,27)(H,25,28)/t18-/m1/s1
InChIKeyCFCJAHOIBHAOKV-GOSISDBHSA-N
MW428.49 g/mol
LogP0.98
Rot. Bonds10

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

2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide (PubChem CID 42394628) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide
PubChem CID42394628
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide
SMILESCOc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCCOc2cccnc2)c1OC
InChIInChI=1S/C22H28N4O5/c1-29-19-7-3-5-16(21(19)30-2)15-26-11-9-25-22(28)18(26)13-20(27)24-10-12-31-17-6-4-8-23-14-17/h3-8,14,18H,9-13,15H2,1-2H3,(H,24,27)(H,25,28)/t18-/m1/s1
InChIKeyCFCJAHOIBHAOKV-GOSISDBHSA-N
XLogP0.98
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 26333714
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42215171
2-[(2R)-1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide
CID 26395842
2-[(2R)-1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide
CID 42095722
2-[(2S)-3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide
CID 42198802
2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide
CID 45214685
N-[(2,3-dimethoxyphenyl)methyl]-2-[(2S)-1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
CID 95716450
2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide
CID 95721705
2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(5-methyl-1H-imidazol-2-yl)ethyl]acetamide
CID 45184742
2-[1-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetohydrazide
CID 54847576
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propan-2-ylacetamide
CID 95716903
2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 45198435

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide?
The IUPAC name of 2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide (CID 42394628) is 2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide.
What is the SMILES notation for 2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide?
The canonical SMILES for 2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide is COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCCOc2cccnc2)c1OC.
What is the InChIKey of 2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide?
The InChIKey is CFCJAHOIBHAOKV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-29-19-7-3-5-16(21(19)30-2)15-26-11-9-25-22(28)18(26)13-20(27)24-10-12-31-17-6-4-8-23-14-17/h3-8,14,18H,9-13,15H2,1-2H3,(H,24,27)(H,25,28)/t18-/m1/s1.
What are the key properties of 2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide?
2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide has a molecular weight of 428.49 g/mol, XLogP of 0.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide is sourced from PubChem (CID 42394628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).