1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine

C22H36N6O — CID 111652614

About 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111652614) has the molecular formula C22H36N6O and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
• PubChem CID: 111652614
• Molecular Formula: C22H36N6O
• Molecular Weight: 400.57 g/mol
• Exact Mass: 400.30
• IUPAC Name: 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
• SMILES: CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCN(C)CCCOC
• InChI: InChI=1S/C22H36N6O/c1-5-23-22(25-10-13-27(3)12-7-15-29-4)26-17-20-8-6-9-21(16-20)18-28-14-11-24-19(28)2/h6,8-9,11,14,16H,5,7,10,12-13,15,17-18H2,1-4H3,(H2,23,25,26)
• InChIKey: IXOWBPGRGKQMEQ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.57
LogP ≤ 5	2.26
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-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine?

The IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine (CID 111652614) is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine?

The canonical SMILES for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCN(C)CCCOC.

What is the InChIKey of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine?

The InChIKey is IXOWBPGRGKQMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O/c1-5-23-22(25-10-13-27(3)12-7-15-29-4)26-17-20-8-6-9-21(16-20)18-28-14-11-24-19(28)2/h6,8-9,11,14,16H,5,7,10,12-13,15,17-18H2,1-4H3,(H2,23,25,26).

What are the key properties of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine?

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 400.57 g/mol, XLogP of 2.26, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111652614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).