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

C23H39N5 — CID 111017367

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

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111017367) has the molecular formula C23H39N5 and a molecular weight of 385.60 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

• Compound Name: 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
• PubChem CID: 111017367
• Molecular Formula: C23H39N5
• Molecular Weight: 385.60 g/mol
• Exact Mass: 385.32
• IUPAC Name: 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
• SMILES: CCCN1CCC(N/C(=N/CCCN2CCc3ccccc3C2)NCC)CC1
• InChI: InChI=1S/C23H39N5/c1-3-14-27-17-11-22(12-18-27)26-23(24-4-2)25-13-7-15-28-16-10-20-8-5-6-9-21(20)19-28/h5-6,8-9,22H,3-4,7,10-19H2,1-2H3,(H2,24,25,26)
• InChIKey: MJNQPIFWYDZLIT-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.60
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine (CID 111017367) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine.

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

The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/CCCN2CCc3ccccc3C2)NCC)CC1.

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

The InChIKey is MJNQPIFWYDZLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5/c1-3-14-27-17-11-22(12-18-27)26-23(24-4-2)25-13-7-15-28-16-10-20-8-5-6-9-21(20)19-28/h5-6,8-9,22H,3-4,7,10-19H2,1-2H3,(H2,24,25,26).

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

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 385.60 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111017367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).