1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C15H28N6 — CID 111705941

IUPAC1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncnn1C)NCC1CCCCCCC1
InChIInChI=1S/C15H28N6/c1-16-15(18-11-14-19-12-20-21(14)2)17-10-13-8-6-4-3-5-7-9-13/h12-13H,3-11H2,1-2H3,(H2,16,17,18)
InChIKeyAPPIODAWJBXRGO-UHFFFAOYSA-N
MW292.43 g/mol
LogP1.84
Rot. Bonds4

About 1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111705941) has the molecular formula C15H28N6 and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111705941
Molecular FormulaC15H28N6
Molecular Weight292.43 g/mol
Exact Mass292.24
IUPAC Name1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncnn1C)NCC1CCCCCCC1
InChIInChI=1S/C15H28N6/c1-16-15(18-11-14-19-12-20-21(14)2)17-10-13-8-6-4-3-5-7-9-13/h12-13H,3-11H2,1-2H3,(H2,16,17,18)
InChIKeyAPPIODAWJBXRGO-UHFFFAOYSA-N
XLogP1.84
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.84
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

1-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707681
1-(2-cyclohexylethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111704983
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111705139
1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705045
1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705594
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708245
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111706487
2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705623
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111707795
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708135
1-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707427
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111704942

Frequently Asked Questions

What is the IUPAC name of 1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111705941) is 1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(\NCc1ncnn1C)NCC1CCCCCCC1.
What is the InChIKey of 1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is APPIODAWJBXRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6/c1-16-15(18-11-14-19-12-20-21(14)2)17-10-13-8-6-4-3-5-7-9-13/h12-13H,3-11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 292.43 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111705941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).