N-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide

C16H24N5O3+ — CID 75616421

IUPACN-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide
SMILESCN1C(=O)N(CC(=O)N(C)C2CCCCC2)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C16H24N5O3/c1-18-10-17-14-13(18)15(23)21(16(24)20(14)3)9-12(22)19(2)11-7-5-4-6-8-11/h10-11,13H,4-9H2,1-3H3/q+1
InChIKeyKWFSMGYFHQGPBV-UHFFFAOYSA-N
MW334.40 g/mol
LogP0.12
Rot. Bonds3

About N-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide

N-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide (PubChem CID 75616421) has the molecular formula C16H24N5O3+ and a molecular weight of 334.40 g/mol. Its IUPAC name is N-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide
PubChem CID75616421
Molecular FormulaC16H24N5O3+
Molecular Weight334.40 g/mol
Exact Mass334.19
IUPAC NameN-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide
SMILESCN1C(=O)N(CC(=O)N(C)C2CCCCC2)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C16H24N5O3/c1-18-10-17-14-13(18)15(23)21(16(24)20(14)3)9-12(22)19(2)11-7-5-4-6-8-11/h10-11,13H,4-9H2,1-3H3/q+1
InChIKeyKWFSMGYFHQGPBV-UHFFFAOYSA-N
XLogP0.12
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 118505248
8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
1-(4,4-Dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione
CID 58172405
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150
1-Hexyl-3,7-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 3540737
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
8-Cyclohexyl-7-ethyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9922110
8-Cyclohexyl-7-(cyclopropylmethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9923006
3-[(5S)-5-(dimethylamino)hexyl]-1,9-dimethyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 9969069
(4S,5S)-1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 28167203
(4S,5R)-1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 28167204

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide?
The IUPAC name of N-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide (CID 75616421) is N-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide.
What is the SMILES notation for N-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide?
The canonical SMILES for N-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide is CN1C(=O)N(CC(=O)N(C)C2CCCCC2)C(=O)C2C1=NC=[N+]2C.
What is the InChIKey of N-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide?
The InChIKey is KWFSMGYFHQGPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O3/c1-18-10-17-14-13(18)15(23)21(16(24)20(14)3)9-12(22)19(2)11-7-5-4-6-8-11/h10-11,13H,4-9H2,1-3H3/q+1.
What are the key properties of N-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide?
N-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide has a molecular weight of 334.40 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide is sourced from PubChem (CID 75616421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).