2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C22H38IN5 — CID 111318761

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111318761) has the molecular formula C22H38IN5 and a molecular weight of 499.49 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• PubChem CID: 111318761
• Molecular Formula: C22H38IN5
• Molecular Weight: 499.49 g/mol
• Exact Mass: 499.22
• IUPAC Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCN1CCc2ccccc2C1)NC1CCN(C(C)C)CC1.I
• InChI: InChI=1S/C22H37N5.HI/c1-4-23-22(25-21-10-14-27(15-11-21)18(2)3)24-12-16-26-13-9-19-7-5-6-8-20(19)17-26;/h5-8,18,21H,4,9-17H2,1-3H3,(H2,23,24,25);1H
• InChIKey: WDZIIANBISSMLC-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.49
LogP ≤ 5	3.09
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111318761) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\CCN1CCc2ccccc2C1)NC1CCN(C(C)C)CC1.I.

What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The InChIKey is WDZIIANBISSMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5.HI/c1-4-23-22(25-21-10-14-27(15-11-21)18(2)3)24-12-16-26-13-9-19-7-5-6-8-20(19)17-26;/h5-8,18,21H,4,9-17H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 499.49 g/mol, XLogP of 3.09, 6 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)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111318761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).