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

C20H26N6O3 — CID 17412450

IUPAC2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide
SMILESCCN(CCCNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccccc1
InChIInChI=1S/C20H26N6O3/c1-4-25(15-9-6-5-7-10-15)12-8-11-21-16(27)13-26-19(28)17-18(22-14-23(17)2)24(3)20(26)29/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H,21,27)
InChIKeyCZIQJSOMUOEVJT-UHFFFAOYSA-N
MW398.47 g/mol
LogP0.47
Rot. Bonds8

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

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide (PubChem CID 17412450) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide
PubChem CID17412450
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide
SMILESCCN(CCCNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccccc1
InChIInChI=1S/C20H26N6O3/c1-4-25(15-9-6-5-7-10-15)12-8-11-21-16(27)13-26-19(28)17-18(22-14-23(17)2)24(3)20(26)29/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H,21,27)
InChIKeyCZIQJSOMUOEVJT-UHFFFAOYSA-N
XLogP0.47
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 51153692
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
CID 55660023
N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride
CID 119494937
N-[3-(N-ethylanilino)propyl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 31591027
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(4-morpholin-4-ylbutyl)acetamide
CID 55848555
N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 27646584
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylphenyl)acetamide
CID 26727406
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)acetamide
CID 17493812
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperazin-1-ylethyl)acetamide
CID 119444940
N-[3-(N-ethylanilino)propyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 37316730
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-methylphenyl)methyl]acetamide
CID 38294658

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide (CID 17412450) is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide is CCN(CCCNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccccc1.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide?
The InChIKey is CZIQJSOMUOEVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-4-25(15-9-6-5-7-10-15)12-8-11-21-16(27)13-26-19(28)17-18(22-14-23(17)2)24(3)20(26)29/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H,21,27).
What are the key properties of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide?
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide has a molecular weight of 398.47 g/mol, XLogP of 0.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide is sourced from PubChem (CID 17412450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).