1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine

C24H43N7 — CID 111292667

About 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine

1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine (PubChem CID 111292667) has the molecular formula C24H43N7 and a molecular weight of 429.66 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
• PubChem CID: 111292667
• Molecular Formula: C24H43N7
• Molecular Weight: 429.66 g/mol
• Exact Mass: 429.36
• IUPAC Name: 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
• SMILES: Cc1nnc(C/N=C(/NCC2(N3CCCCC3)CCCCC2)NC2CCCCC2)n1C
• InChI: InChI=1S/C24H43N7/c1-20-28-29-22(30(20)2)18-25-23(27-21-12-6-3-7-13-21)26-19-24(14-8-4-9-15-24)31-16-10-5-11-17-31/h21H,3-19H2,1-2H3,(H2,25,26,27)
• InChIKey: WHNJKHKAJMDBOH-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.66
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine?

The IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine (CID 111292667) is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine.

What is the SMILES notation for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine?

The canonical SMILES for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine is Cc1nnc(C/N=C(/NCC2(N3CCCCC3)CCCCC2)NC2CCCCC2)n1C.

What is the InChIKey of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine?

The InChIKey is WHNJKHKAJMDBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N7/c1-20-28-29-22(30(20)2)18-25-23(27-21-12-6-3-7-13-21)26-19-24(14-8-4-9-15-24)31-16-10-5-11-17-31/h21H,3-19H2,1-2H3,(H2,25,26,27).

What are the key properties of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine?

1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine has a molecular weight of 429.66 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111292667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).