N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide

C20H34N7O3+ — CID 78171752

IUPACN,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(CCCC2=[N+](C)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C20H34N7O3/c1-6-26(7-2)20(30)27-13-11-25(12-14-27)10-8-9-15-21-17-16(22(15)3)18(28)24(5)19(29)23(17)4/h16H,6-14H2,1-5H3/q+1
InChIKeyINLJQXDIBSWXQG-UHFFFAOYSA-N
MW420.54 g/mol
LogP0.19
Rot. Bonds6

About N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide

N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide (PubChem CID 78171752) has the molecular formula C20H34N7O3+ and a molecular weight of 420.54 g/mol. Its IUPAC name is N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide
PubChem CID78171752
Molecular FormulaC20H34N7O3+
Molecular Weight420.54 g/mol
Exact Mass420.27
IUPAC NameN,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(CCCC2=[N+](C)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C20H34N7O3/c1-6-26(7-2)20(30)27-13-11-25(12-14-27)10-8-9-15-21-17-16(22(15)3)18(28)24(5)19(29)23(17)4/h16H,6-14H2,1-5H3/q+1
InChIKeyINLJQXDIBSWXQG-UHFFFAOYSA-N
XLogP0.19
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide;hydrochloride
CID 78171751
ethyl 4-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 78346564
4-(3-aminopropyl)-N,N-diethylpiperazine-1-carboxamide
CID 79153561
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74580090
N,N-diethyl-4-[2-(2-oxo-3-tetradecylimidazolidin-1-yl)ethyl]piperazine-1-carboxamide
CID 3033979
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-phenylethyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74732338
8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 78169388
8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione
CID 75608984
ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78202843
N,N-diethyl-4-[3-(2-methoxyphenyl)propyl]piperazine-1-carboxamide
CID 110358210
7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78203221

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide?
The IUPAC name of N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide (CID 78171752) is N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide.
What is the SMILES notation for N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide?
The canonical SMILES for N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide is CCN(CC)C(=O)N1CCN(CCCC2=[N+](C)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1.
What is the InChIKey of N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide?
The InChIKey is INLJQXDIBSWXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N7O3/c1-6-26(7-2)20(30)27-13-11-25(12-14-27)10-8-9-15-21-17-16(22(15)3)18(28)24(5)19(29)23(17)4/h16H,6-14H2,1-5H3/q+1.
What are the key properties of N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide?
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 0.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide is sourced from PubChem (CID 78171752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).