1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine

C25H33N7O — CID 111347263

About 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine

1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111347263) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
• PubChem CID: 111347263
• Molecular Formula: C25H33N7O
• Molecular Weight: 447.59 g/mol
• Exact Mass: 447.27
• IUPAC Name: 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
• SMILES: C/N=C(/NCc1ccc(-n2ccnc2C)nc1)NCC(c1cccc(OC)c1)N1CCCC1
• InChI: InChI=1S/C25H33N7O/c1-19-27-11-14-32(19)24-10-9-20(16-28-24)17-29-25(26-2)30-18-23(31-12-4-5-13-31)21-7-6-8-22(15-21)33-3/h6-11,14-16,23H,4-5,12-13,17-18H2,1-3H3,(H2,26,29,30)
• InChIKey: OFXYHHYKCIHZCZ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.59
LogP ≤ 5	3.09
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-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?

The IUPAC name of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine (CID 111347263) is 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine.

What is the SMILES notation for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?

The canonical SMILES for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine is C/N=C(/NCc1ccc(-n2ccnc2C)nc1)NCC(c1cccc(OC)c1)N1CCCC1.

What is the InChIKey of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?

The InChIKey is OFXYHHYKCIHZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O/c1-19-27-11-14-32(19)24-10-9-20(16-28-24)17-29-25(26-2)30-18-23(31-12-4-5-13-31)21-7-6-8-22(15-21)33-3/h6-11,14-16,23H,4-5,12-13,17-18H2,1-3H3,(H2,26,29,30).

What are the key properties of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?

1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 447.59 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111347263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).