N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide

C23H31N7O3 — CID 30746776

IUPACN-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
SMILESCn1cnc2c1c(=O)n(CCCN1CCN(CC(=O)NCc3ccccc3)CC1)c(=O)n2C
InChIInChI=1S/C23H31N7O3/c1-26-17-25-21-20(26)22(32)30(23(33)27(21)2)10-6-9-28-11-13-29(14-12-28)16-19(31)24-15-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3,(H,24,31)
InChIKeySUMIWVUITKGOKJ-UHFFFAOYSA-N
MW453.55 g/mol
LogP-0.24
Rot. Bonds8

About N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide

N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide (PubChem CID 30746776) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
PubChem CID30746776
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC NameN-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
SMILESCn1cnc2c1c(=O)n(CCCN1CCN(CC(=O)NCc3ccccc3)CC1)c(=O)n2C
InChIInChI=1S/C23H31N7O3/c1-26-17-25-21-20(26)22(32)30(23(33)27(21)2)10-6-9-28-11-13-29(14-12-28)16-19(31)24-15-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3,(H,24,31)
InChIKeySUMIWVUITKGOKJ-UHFFFAOYSA-N
XLogP-0.24
TPSA97.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78825143
N-cyclopropyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 78826422
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 55840190
1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
CID 54209939
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 38294658
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 55576879
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
CID 55660023
3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione
CID 15571867
1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 154174612
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]acetamide
CID 55843738
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(4-morpholin-4-ylbutyl)acetamide
CID 55848555
3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione
CID 30705314

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide (CID 30746776) is N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide is Cn1cnc2c1c(=O)n(CCCN1CCN(CC(=O)NCc3ccccc3)CC1)c(=O)n2C.
What is the InChIKey of N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide?
The InChIKey is SUMIWVUITKGOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-26-17-25-21-20(26)22(32)30(23(33)27(21)2)10-6-9-28-11-13-29(14-12-28)16-19(31)24-15-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3,(H,24,31).
What are the key properties of N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide?
N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide has a molecular weight of 453.55 g/mol, XLogP of -0.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 30746776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).