N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C15H26N6 — CID 109443003

IUPACN-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\Cc1ncnn1C)N1CC2CCCCC2C1
InChIInChI=1S/C15H26N6/c1-3-16-15(17-8-14-18-11-19-20(14)2)21-9-12-6-4-5-7-13(12)10-21/h11-13H,3-10H2,1-2H3,(H,16,17)
InChIKeyDKFBIWDSNNEGOW-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.40
Rot. Bonds3

About N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109443003) has the molecular formula C15H26N6 and a molecular weight of 290.41 g/mol. Its IUPAC name is N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109443003
Molecular FormulaC15H26N6
Molecular Weight290.41 g/mol
Exact Mass290.22
IUPAC NameN-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\Cc1ncnn1C)N1CC2CCCCC2C1
InChIInChI=1S/C15H26N6/c1-3-16-15(17-8-14-18-11-19-20(14)2)21-9-12-6-4-5-7-13(12)10-21/h11-13H,3-10H2,1-2H3,(H,16,17)
InChIKeyDKFBIWDSNNEGOW-UHFFFAOYSA-N
XLogP1.40
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.40
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'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443010
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443448
N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442785
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443404
3-ethyl-1,1-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705638
N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442373
1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707982
N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442763
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442361
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442681
1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111773352
N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442372

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109443003) is N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is CCN/C(=N\Cc1ncnn1C)N1CC2CCCCC2C1.
What is the InChIKey of N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is DKFBIWDSNNEGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6/c1-3-16-15(17-8-14-18-11-19-20(14)2)21-9-12-6-4-5-7-13(12)10-21/h11-13H,3-10H2,1-2H3,(H,16,17).
What are the key properties of N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 290.41 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109443003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).