1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine

C21H32N6 — CID 111904469

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111904469) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

• Compound Name: 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
• PubChem CID: 111904469
• Molecular Formula: C21H32N6
• Molecular Weight: 368.53 g/mol
• Exact Mass: 368.27
• IUPAC Name: 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
• SMILES: CCN/C(=N\CCCn1cccn1)NCCCN1CCc2ccccc2C1
• InChI: InChI=1S/C21H32N6/c1-2-22-21(24-12-6-15-27-16-7-13-25-27)23-11-5-14-26-17-10-19-8-3-4-9-20(19)18-26/h3-4,7-9,13,16H,2,5-6,10-12,14-15,17-18H2,1H3,(H2,22,23,24)
• InChIKey: XVJRJZDNRAMKKJ-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.53
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine?

The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine (CID 111904469) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine.

What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine?

The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\CCCn1cccn1)NCCCN1CCc2ccccc2C1.

What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine?

The InChIKey is XVJRJZDNRAMKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-2-22-21(24-12-6-15-27-16-7-13-25-27)23-11-5-14-26-17-10-19-8-3-4-9-20(19)18-26/h3-4,7-9,13,16H,2,5-6,10-12,14-15,17-18H2,1H3,(H2,22,23,24).

What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine?

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 368.53 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111904469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).