3-methyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide

C15H26N6 — CID 111031930

IUPAC3-methyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/Cc2nnc3n2CCCCC3)C1
InChIInChI=1S/C15H26N6/c1-12-6-5-8-20(11-12)15(16)17-10-14-19-18-13-7-3-2-4-9-21(13)14/h12H,2-11H2,1H3,(H2,16,17)
InChIKeyMZCBDNKPDONGNN-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.55
Rot. Bonds2

About 3-methyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide

3-methyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide (PubChem CID 111031930) has the molecular formula C15H26N6 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-methyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide.

Molecular Properties

Compound Name3-methyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide
PubChem CID111031930
Molecular FormulaC15H26N6
Molecular Weight290.41 g/mol
Exact Mass290.22
IUPAC Name3-methyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/Cc2nnc3n2CCCCC3)C1
InChIInChI=1S/C15H26N6/c1-12-6-5-8-20(11-12)15(16)17-10-14-19-18-13-7-3-2-4-9-21(13)14/h12H,2-11H2,1H3,(H2,16,17)
InChIKeyMZCBDNKPDONGNN-UHFFFAOYSA-N
XLogP1.55
TPSA72.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
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

N',3-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide
CID 111145320
4-pyrimidin-2-yl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide
CID 119119600
N-ethyl-3,5-dimethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide
CID 111154269
1-cyclohexyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111072641
3-methyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide
CID 111031676
3-methyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 119147070
3-methyl-N'-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carboximidamide
CID 111081464
4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111030232
N-ethyl-3-pentan-3-yl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743876
(3R)-N-ethyl-3-hydroxy-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111550461
1-(3-ethoxypropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111031910
3-methyl-N'-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111037394

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide?
The IUPAC name of 3-methyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide (CID 111031930) is 3-methyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide.
What is the SMILES notation for 3-methyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide?
The canonical SMILES for 3-methyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide is CC1CCCN(/C(N)=N/Cc2nnc3n2CCCCC3)C1.
What is the InChIKey of 3-methyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide?
The InChIKey is MZCBDNKPDONGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6/c1-12-6-5-8-20(11-12)15(16)17-10-14-19-18-13-7-3-2-4-9-21(13)14/h12H,2-11H2,1H3,(H2,16,17).
What are the key properties of 3-methyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide?
3-methyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide has a molecular weight of 290.41 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide is sourced from PubChem (CID 111031930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).