8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

C22H32N6O3 — CID 74574042

IUPAC8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCOCCN1C(CN2CCN(Cc3ccccc3)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C22H32N6O3/c1-3-31-14-13-28-18(23-20-19(28)21(29)24-22(30)25(20)2)16-27-11-9-26(10-12-27)15-17-7-5-4-6-8-17/h4-8,19-20H,3,9-16H2,1-2H3,(H,24,29,30)
InChIKeyNVURUEADULETFY-UHFFFAOYSA-N
MW428.54 g/mol
LogP0.43
Rot. Bonds8

About 8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 74574042) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID74574042
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCOCCN1C(CN2CCN(Cc3ccccc3)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C22H32N6O3/c1-3-31-14-13-28-18(23-20-19(28)21(29)24-22(30)25(20)2)16-27-11-9-26(10-12-27)15-17-7-5-4-6-8-17/h4-8,19-20H,3,9-16H2,1-2H3,(H,24,29,30)
InChIKeyNVURUEADULETFY-UHFFFAOYSA-N
XLogP0.43
TPSA80.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 74574042) is 8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is CCOCCN1C(CN2CCN(Cc3ccccc3)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is NVURUEADULETFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-3-31-14-13-28-18(23-20-19(28)21(29)24-22(30)25(20)2)16-27-11-9-26(10-12-27)15-17-7-5-4-6-8-17/h4-8,19-20H,3,9-16H2,1-2H3,(H,24,29,30).
What are the key properties of 8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 428.54 g/mol, XLogP of 0.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74574042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).