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

C22H30N6O4 — CID 69053752

IUPAC4-ethoxy-3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]benzamide
SMILESCCOc1ccc(C(N)=O)cc1CNCCn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIInChI=1S/C22H30N6O4/c1-5-32-17-7-6-15(19(23)29)10-16(17)11-24-8-9-27-13-25-20-18(27)21(30)26(4)22(31)28(20)12-14(2)3/h6-7,10,13-14,24H,5,8-9,11-12H2,1-4H3,(H2,23,29)
InChIKeyYXIQHBSFQYDXAX-UHFFFAOYSA-N
MW442.52 g/mol
LogP0.84
Rot. Bonds10

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

4-ethoxy-3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]benzamide (PubChem CID 69053752) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-ethoxy-3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]benzamide
PubChem CID69053752
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Name4-ethoxy-3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]benzamide
SMILESCCOc1ccc(C(N)=O)cc1CNCCn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIInChI=1S/C22H30N6O4/c1-5-32-17-7-6-15(19(23)29)10-16(17)11-24-8-9-27-13-25-20-18(27)21(30)26(4)22(31)28(20)12-14(2)3/h6-7,10,13-14,24H,5,8-9,11-12H2,1-4H3,(H2,23,29)
InChIKeyYXIQHBSFQYDXAX-UHFFFAOYSA-N
XLogP0.84
TPSA126.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 50.84
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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Related Compounds

3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide
CID 69060763
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
7-(2-aminobutyl)-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 82465531
[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate
CID 23455172
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
7-(1-ethoxyethyl)-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 23455241
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 33103949
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
CID 175110659
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)butanamide
CID 40511732
1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione
CID 23455225
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 69053348
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide
CID 3054253

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]benzamide?
The IUPAC name of 4-ethoxy-3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]benzamide (CID 69053752) is 4-ethoxy-3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]benzamide.
What is the SMILES notation for 4-ethoxy-3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]benzamide?
The canonical SMILES for 4-ethoxy-3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]benzamide is CCOc1ccc(C(N)=O)cc1CNCCn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C.
What is the InChIKey of 4-ethoxy-3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]benzamide?
The InChIKey is YXIQHBSFQYDXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-5-32-17-7-6-15(19(23)29)10-16(17)11-24-8-9-27-13-25-20-18(27)21(30)26(4)22(31)28(20)12-14(2)3/h6-7,10,13-14,24H,5,8-9,11-12H2,1-4H3,(H2,23,29).
What are the key properties of 4-ethoxy-3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]benzamide?
4-ethoxy-3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 0.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]benzamide is sourced from PubChem (CID 69053752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).