1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide

C20H32N6O3 — CID 48937739

IUPAC1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCCC(C(=O)NCC)C1)n2CC
InChIInChI=1S/C20H32N6O3/c1-4-7-11-26-17-16(19(28)23-20(26)29)25(6-3)15(22-17)13-24-10-8-9-14(12-24)18(27)21-5-2/h14H,4-13H2,1-3H3,(H,21,27)(H,23,28,29)
InChIKeyIQHHXPYCKUFGGV-UHFFFAOYSA-N
MW404.52 g/mol
LogP1.05
Rot. Bonds8

About 1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide

1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide (PubChem CID 48937739) has the molecular formula C20H32N6O3 and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide
PubChem CID48937739
Molecular FormulaC20H32N6O3
Molecular Weight404.52 g/mol
Exact Mass404.25
IUPAC Name1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCCC(C(=O)NCC)C1)n2CC
InChIInChI=1S/C20H32N6O3/c1-4-7-11-26-17-16(19(28)23-20(26)29)25(6-3)15(22-17)13-24-10-8-9-14(12-24)18(27)21-5-2/h14H,4-13H2,1-3H3,(H,21,27)(H,23,28,29)
InChIKeyIQHHXPYCKUFGGV-UHFFFAOYSA-N
XLogP1.05
TPSA105.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide?
The IUPAC name of 1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide (CID 48937739) is 1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCCC(C(=O)NCC)C1)n2CC.
What is the InChIKey of 1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide?
The InChIKey is IQHHXPYCKUFGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O3/c1-4-7-11-26-17-16(19(28)23-20(26)29)25(6-3)15(22-17)13-24-10-8-9-14(12-24)18(27)21-5-2/h14H,4-13H2,1-3H3,(H,21,27)(H,23,28,29).
What are the key properties of 1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide?
1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 48937739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).