2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine

C23H33N5 — CID 111191666

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111191666) has the molecular formula C23H33N5 and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
• PubChem CID: 111191666
• Molecular Formula: C23H33N5
• Molecular Weight: 379.55 g/mol
• Exact Mass: 379.27
• IUPAC Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
• SMILES: CCN/C(=N\CC(C)(C)N1CCc2ccccc2C1)NCCc1ccccn1
• InChI: InChI=1S/C23H33N5/c1-4-24-22(26-15-12-21-11-7-8-14-25-21)27-18-23(2,3)28-16-13-19-9-5-6-10-20(19)17-28/h5-11,14H,4,12-13,15-18H2,1-3H3,(H2,24,26,27)
• InChIKey: GEZZLGYLARBUHF-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.55
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?

The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111191666) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine.

What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?

The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine is CCN/C(=N\CC(C)(C)N1CCc2ccccc2C1)NCCc1ccccn1.

What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?

The InChIKey is GEZZLGYLARBUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5/c1-4-24-22(26-15-12-21-11-7-8-14-25-21)27-18-23(2,3)28-16-13-19-9-5-6-10-20(19)17-28/h5-11,14H,4,12-13,15-18H2,1-3H3,(H2,24,26,27).

What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 379.55 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111191666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).