2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide

C17H27N6O3+ — CID 74686230

IUPAC2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCCC1CCCCN1CC1=[N+](CC(N)=O)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C17H26N6O3/c1-4-11-7-5-6-8-22(11)10-13-19-15-14(23(13)9-12(18)24)16(25)21(3)17(26)20(15)2/h11,14H,4-10H2,1-3H3,(H-,18,24)/p+1
InChIKeyLXKDLTFXCCRYEU-UHFFFAOYSA-O
MW363.44 g/mol
LogP-0.55
Rot. Bonds5

About 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide

2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide (PubChem CID 74686230) has the molecular formula C17H27N6O3+ and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.

Molecular Properties

Compound Name2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
PubChem CID74686230
Molecular FormulaC17H27N6O3+
Molecular Weight363.44 g/mol
Exact Mass363.21
IUPAC Name2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCCC1CCCCN1CC1=[N+](CC(N)=O)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C17H26N6O3/c1-4-11-7-5-6-8-22(11)10-13-19-15-14(23(13)9-12(18)24)16(25)21(3)17(26)20(15)2/h11,14H,4-10H2,1-3H3,(H-,18,24)/p+1
InChIKeyLXKDLTFXCCRYEU-UHFFFAOYSA-O
XLogP-0.55
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
7-cyclohexyl-1,3,4-trimethyl-8-piperazin-1-yl-5H-purine-2,6-dione
CID 70129820
4-Amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione
CID 118467449
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786
8-(3-aminopiperidin-1-yl)-7-cyclohexyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174454801
8-(3-aminopiperidin-1-yl)-7-cyclopropyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174454813
8-(3-aminopiperidin-1-yl)-7-cyclopentyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174466931
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
3-[(5S)-5-(dimethylamino)hexyl]-1,9-dimethyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 9969069
7-Dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 45053494
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 53237793

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The IUPAC name of 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide (CID 74686230) is 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.
What is the SMILES notation for 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The canonical SMILES for 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is CCC1CCCCN1CC1=[N+](CC(N)=O)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The InChIKey is LXKDLTFXCCRYEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N6O3/c1-4-11-7-5-6-8-22(11)10-13-19-15-14(23(13)9-12(18)24)16(25)21(3)17(26)20(15)2/h11,14H,4-10H2,1-3H3,(H-,18,24)/p+1.
What are the key properties of 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide has a molecular weight of 363.44 g/mol, XLogP of -0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is sourced from PubChem (CID 74686230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).