1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine

C24H32N6 — CID 111549293

About 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine

1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine (PubChem CID 111549293) has the molecular formula C24H32N6 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
• PubChem CID: 111549293
• Molecular Formula: C24H32N6
• Molecular Weight: 404.56 g/mol
• Exact Mass: 404.27
• IUPAC Name: 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
• SMILES: CCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCCCc1ccc(C(C)C)cc1
• InChI: InChI=1S/C24H32N6/c1-4-26-24(28-12-5-6-20-7-9-22(10-8-20)19(2)3)29-17-21-11-13-27-23(16-21)30-15-14-25-18-30/h7-11,13-16,18-19H,4-6,12,17H2,1-3H3,(H2,26,28,29)
• InChIKey: RTJVHJBKAXHHRP-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.56
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine (CID 111549293) is 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine?

The canonical SMILES for 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine is CCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCCCc1ccc(C(C)C)cc1.

What is the InChIKey of 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine?

The InChIKey is RTJVHJBKAXHHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6/c1-4-26-24(28-12-5-6-20-7-9-22(10-8-20)19(2)3)29-17-21-11-13-27-23(16-21)30-15-14-25-18-30/h7-11,13-16,18-19H,4-6,12,17H2,1-3H3,(H2,26,28,29).

What are the key properties of 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine?

1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine has a molecular weight of 404.56 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine is sourced from PubChem (CID 111549293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).