2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine

C21H32N6O — CID 111906347

About 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine

2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111906347) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

• Compound Name: 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
• PubChem CID: 111906347
• Molecular Formula: C21H32N6O
• Molecular Weight: 384.53 g/mol
• Exact Mass: 384.26
• IUPAC Name: 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
• SMILES: CCN/C(=N\Cc1ccc(OC2CCCCC2)nc1)NCCCn1cccn1
• InChI: InChI=1S/C21H32N6O/c1-2-22-21(23-12-6-14-27-15-7-13-26-27)25-17-18-10-11-20(24-16-18)28-19-8-4-3-5-9-19/h7,10-11,13,15-16,19H,2-6,8-9,12,14,17H2,1H3,(H2,22,23,25)
• InChIKey: NMMMNVYOLLFCIG-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.53
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?

The IUPAC name of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111906347) is 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine.

What is the SMILES notation for 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?

The canonical SMILES for 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(OC2CCCCC2)nc1)NCCCn1cccn1.

What is the InChIKey of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?

The InChIKey is NMMMNVYOLLFCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-2-22-21(23-12-6-14-27-15-7-13-26-27)25-17-18-10-11-20(24-16-18)28-19-8-4-3-5-9-19/h7,10-11,13,15-16,19H,2-6,8-9,12,14,17H2,1H3,(H2,22,23,25).

What are the key properties of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?

2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 384.53 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111906347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).