1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine

C23H30N6O — CID 111403271

About 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine

1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111403271) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
• PubChem CID: 111403271
• Molecular Formula: C23H30N6O
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.25
• IUPAC Name: 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCCCOC(C)c1ccccc1
• InChI: InChI=1S/C23H30N6O/c1-3-25-23(26-12-7-15-30-19(2)21-8-5-4-6-9-21)28-17-20-10-11-22(27-16-20)29-14-13-24-18-29/h4-6,8-11,13-14,16,18-19H,3,7,12,15,17H2,1-2H3,(H2,25,26,28)
• InChIKey: DVDMXHMOTMDIKN-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	3.49
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 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111403271) is 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?

The canonical SMILES for 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCCCOC(C)c1ccccc1.

What is the InChIKey of 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?

The InChIKey is DVDMXHMOTMDIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-3-25-23(26-12-7-15-30-19(2)21-8-5-4-6-9-21)28-17-20-10-11-22(27-16-20)29-14-13-24-18-29/h4-6,8-11,13-14,16,18-19H,3,7,12,15,17H2,1-2H3,(H2,25,26,28).

What are the key properties of 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?

1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 406.53 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111403271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).