3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide

C13H21N5 — CID 61096668

IUPAC3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1c(N2CCCCCC2)nnc(C)c1C
InChIInChI=1S/C13H21N5/c1-9-10(2)16-17-13(11(9)12(14)15)18-7-5-3-4-6-8-18/h3-8H2,1-2H3,(H3,14,15)
InChIKeyOKJBJYZRFLIBCV-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.76
Rot. Bonds2

About 3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide

3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide (PubChem CID 61096668) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide
PubChem CID61096668
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1c(N2CCCCCC2)nnc(C)c1C
InChIInChI=1S/C13H21N5/c1-9-10(2)16-17-13(11(9)12(14)15)18-7-5-3-4-6-8-18/h3-8H2,1-2H3,(H3,14,15)
InChIKeyOKJBJYZRFLIBCV-UHFFFAOYSA-N
XLogP1.76
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-tert-butylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carboximidamide
CID 62089530
3-(4-ethyl-4-methylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carboximidamide
CID 63160762
3-(4-butan-2-ylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carboximidamide
CID 62773452
3-(3,4-dimethoxypyrrolidin-1-yl)-5,6-dimethylpyridazine-4-carboximidamide
CID 103534108
3-(3,4-dimethylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carboximidamide
CID 55216184
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,6-dimethylpyridazine-4-carboximidamide
CID 79938613
4,6-dimethyl-2-pyrrolidin-1-ylpyridine-3-carboximidamide
CID 61175006
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide
CID 102781482
5,6-dimethyl-3-(2,3,5-trimethylpiperidin-1-yl)pyridazine-4-carboximidamide
CID 114593496
3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
CID 136733794
3-(4-bromopyrazol-1-yl)-5,6-dimethylpyridazine-4-carboximidamide
CID 61090116
3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
CID 55156899

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide?
The IUPAC name of 3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide (CID 61096668) is 3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide.
What is the SMILES notation for 3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide?
The canonical SMILES for 3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide is [H]/N=C(\N)c1c(N2CCCCCC2)nnc(C)c1C.
What is the InChIKey of 3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide?
The InChIKey is OKJBJYZRFLIBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-9-10(2)16-17-13(11(9)12(14)15)18-7-5-3-4-6-8-18/h3-8H2,1-2H3,(H3,14,15).
What are the key properties of 3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide?
3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide has a molecular weight of 247.35 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide is sourced from PubChem (CID 61096668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).