1-(3-cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine

C20H36N6 — CID 119158281

IUPAC1-(3-cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCc2nnc(C)n2C1)NC(C)C(C)C1CCCCC1
InChIInChI=1S/C20H36N6/c1-14(18-8-6-5-7-9-18)15(2)23-20(21-4)22-12-17-10-11-19-25-24-16(3)26(19)13-17/h14-15,17-18H,5-13H2,1-4H3,(H2,21,22,23)
InChIKeyMYGJZRGVAOGLCJ-UHFFFAOYSA-N
MW360.55 g/mol
LogP2.92
Rot. Bonds5

About 1-(3-cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine

1-(3-cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine (PubChem CID 119158281) has the molecular formula C20H36N6 and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-(3-cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
PubChem CID119158281
Molecular FormulaC20H36N6
Molecular Weight360.55 g/mol
Exact Mass360.30
IUPAC Name1-(3-cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCc2nnc(C)n2C1)NC(C)C(C)C1CCCCC1
InChIInChI=1S/C20H36N6/c1-14(18-8-6-5-7-9-18)15(2)23-20(21-4)22-12-17-10-11-19-25-24-16(3)26(19)13-17/h14-15,17-18H,5-13H2,1-4H3,(H2,21,22,23)
InChIKeyMYGJZRGVAOGLCJ-UHFFFAOYSA-N
XLogP2.92
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine?
The IUPAC name of 1-(3-cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine (CID 119158281) is 1-(3-cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine?
The canonical SMILES for 1-(3-cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine is C/N=C(/NCC1CCc2nnc(C)n2C1)NC(C)C(C)C1CCCCC1.
What is the InChIKey of 1-(3-cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine?
The InChIKey is MYGJZRGVAOGLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6/c1-14(18-8-6-5-7-9-18)15(2)23-20(21-4)22-12-17-10-11-19-25-24-16(3)26(19)13-17/h14-15,17-18H,5-13H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-(3-cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine?
1-(3-cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine has a molecular weight of 360.55 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine is sourced from PubChem (CID 119158281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).