2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyrazol-1-ylpropyl)acetamide

C21H29N5O3 — CID 24791791

IUPAC2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyrazol-1-ylpropyl)acetamide
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCCn2cccn2)cc1C
InChIInChI=1S/C21H29N5O3/c1-16-13-17(5-6-19(16)29-2)15-25-12-9-23-21(28)18(25)14-20(27)22-7-3-10-26-11-4-8-24-26/h4-6,8,11,13,18H,3,7,9-10,12,14-15H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyODDRDZINQPIRFN-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.10
Rot. Bonds9

About 2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyrazol-1-ylpropyl)acetamide

2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyrazol-1-ylpropyl)acetamide (PubChem CID 24791791) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyrazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyrazol-1-ylpropyl)acetamide
PubChem CID24791791
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyrazol-1-ylpropyl)acetamide
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCCn2cccn2)cc1C
InChIInChI=1S/C21H29N5O3/c1-16-13-17(5-6-19(16)29-2)15-25-12-9-23-21(28)18(25)14-20(27)22-7-3-10-26-11-4-8-24-26/h4-6,8,11,13,18H,3,7,9-10,12,14-15H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyODDRDZINQPIRFN-UHFFFAOYSA-N
XLogP1.10
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyrazol-1-ylpropyl)acetamide?
The IUPAC name of 2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyrazol-1-ylpropyl)acetamide (CID 24791791) is 2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyrazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyrazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyrazol-1-ylpropyl)acetamide is COc1ccc(CN2CCNC(=O)C2CC(=O)NCCCn2cccn2)cc1C.
What is the InChIKey of 2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyrazol-1-ylpropyl)acetamide?
The InChIKey is ODDRDZINQPIRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-16-13-17(5-6-19(16)29-2)15-25-12-9-23-21(28)18(25)14-20(27)22-7-3-10-26-11-4-8-24-26/h4-6,8,11,13,18H,3,7,9-10,12,14-15H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of 2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyrazol-1-ylpropyl)acetamide?
2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyrazol-1-ylpropyl)acetamide has a molecular weight of 399.50 g/mol, XLogP of 1.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyrazol-1-ylpropyl)acetamide is sourced from PubChem (CID 24791791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).