3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide

C23H32N6O4 — CID 69060763

IUPAC3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(N)=O)cc1CNCCn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIInChI=1S/C23H32N6O4/c1-5-10-33-18-7-6-16(20(24)30)11-17(18)12-25-8-9-28-14-26-21-19(28)22(31)27(4)23(32)29(21)13-15(2)3/h6-7,11,14-15,25H,5,8-10,12-13H2,1-4H3,(H2,24,30)
InChIKeyZUDNOTIAUJLNGY-UHFFFAOYSA-N
MW456.55 g/mol
LogP1.23
Rot. Bonds11

About 3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide

3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide (PubChem CID 69060763) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide
PubChem CID69060763
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Name3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(N)=O)cc1CNCCn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIInChI=1S/C23H32N6O4/c1-5-10-33-18-7-6-16(20(24)30)11-17(18)12-25-8-9-28-14-26-21-19(28)22(31)27(4)23(32)29(21)13-15(2)3/h6-7,11,14-15,25H,5,8-10,12-13H2,1-4H3,(H2,24,30)
InChIKeyZUDNOTIAUJLNGY-UHFFFAOYSA-N
XLogP1.23
TPSA126.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide?
The IUPAC name of 3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide (CID 69060763) is 3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide.
What is the SMILES notation for 3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide?
The canonical SMILES for 3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide is CCCOc1ccc(C(N)=O)cc1CNCCn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C.
What is the InChIKey of 3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide?
The InChIKey is ZUDNOTIAUJLNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-5-10-33-18-7-6-16(20(24)30)11-17(18)12-25-8-9-28-14-26-21-19(28)22(31)27(4)23(32)29(21)13-15(2)3/h6-7,11,14-15,25H,5,8-10,12-13H2,1-4H3,(H2,24,30).
What are the key properties of 3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide?
3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide has a molecular weight of 456.55 g/mol, XLogP of 1.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide is sourced from PubChem (CID 69060763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).