2-(azepan-1-yl)-N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]acetamide

C14H22N4O3 — CID 50958758

IUPAC2-(azepan-1-yl)-N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]acetamide
SMILESO=C(CN1CCCCCC1)NCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C14H22N4O3/c19-12-5-6-14(21)18(16-12)10-7-15-13(20)11-17-8-3-1-2-4-9-17/h5-6H,1-4,7-11H2,(H,15,20)(H,16,19)
InChIKeyWIBVBWRELNQTIR-UHFFFAOYSA-N
MW294.35 g/mol
LogP-0.47
Rot. Bonds5

About 2-(azepan-1-yl)-N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]acetamide

2-(azepan-1-yl)-N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]acetamide (PubChem CID 50958758) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]acetamide
PubChem CID50958758
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name2-(azepan-1-yl)-N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]acetamide
SMILESO=C(CN1CCCCCC1)NCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C14H22N4O3/c19-12-5-6-14(21)18(16-12)10-7-15-13(20)11-17-8-3-1-2-4-9-17/h5-6H,1-4,7-11H2,(H,15,20)(H,16,19)
InChIKeyWIBVBWRELNQTIR-UHFFFAOYSA-N
XLogP-0.47
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(Azepan-1-yl)-2-oxoethyl]-1,2,3,6-tetrahydropyridazine-3,6-dione
CID 60634918
N-cyclohexyl-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamide
CID 60635049
2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]-1H-pyridazine-3,6-dione
CID 62897452
2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1H-pyridazine-3,6-dione
CID 63002625
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-pentan-2-ylacetamide
CID 71899363
N-(3-aminopropyl)-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide
CID 84102652
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(2R)-pentan-2-yl]acetamide
CID 97097938
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 97097939
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-oxoazepan-3-yl)acetamide
CID 154773743

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]acetamide (CID 50958758) is 2-(azepan-1-yl)-N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]acetamide is O=C(CN1CCCCCC1)NCCn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-(azepan-1-yl)-N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]acetamide?
The InChIKey is WIBVBWRELNQTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c19-12-5-6-14(21)18(16-12)10-7-15-13(20)11-17-8-3-1-2-4-9-17/h5-6H,1-4,7-11H2,(H,15,20)(H,16,19).
What are the key properties of 2-(azepan-1-yl)-N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]acetamide?
2-(azepan-1-yl)-N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]acetamide has a molecular weight of 294.35 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]acetamide is sourced from PubChem (CID 50958758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).