1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine

C25H33N7O — CID 111323072

About 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine

1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine (PubChem CID 111323072) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
• PubChem CID: 111323072
• Molecular Formula: C25H33N7O
• Molecular Weight: 447.59 g/mol
• Exact Mass: 447.27
• IUPAC Name: 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
• SMILES: CCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCC(c1ccccc1OC)N1CCCC1
• InChI: InChI=1S/C25H33N7O/c1-3-27-25(29-17-20-10-11-28-24(16-20)32-15-12-26-19-32)30-18-22(31-13-6-7-14-31)21-8-4-5-9-23(21)33-2/h4-5,8-12,15-16,19,22H,3,6-7,13-14,17-18H2,1-2H3,(H2,27,29,30)
• InChIKey: HQTCGFJHAMDNSE-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.59
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?

The IUPAC name of 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine (CID 111323072) is 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?

The canonical SMILES for 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine is CCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCC(c1ccccc1OC)N1CCCC1.

What is the InChIKey of 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?

The InChIKey is HQTCGFJHAMDNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O/c1-3-27-25(29-17-20-10-11-28-24(16-20)32-15-12-26-19-32)30-18-22(31-13-6-7-14-31)21-8-4-5-9-23(21)33-2/h4-5,8-12,15-16,19,22H,3,6-7,13-14,17-18H2,1-2H3,(H2,27,29,30).

What are the key properties of 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?

1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine has a molecular weight of 447.59 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine is sourced from PubChem (CID 111323072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).