1-[5-(diethylamino)pentan-2-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide

C23H40IN5O — CID 110999458

About 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide (PubChem CID 110999458) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 110999458
• Molecular Formula: C23H40IN5O
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.23
• IUPAC Name: 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NC(C)CCCN(CC)CC.I
• InChI: InChI=1S/C23H39N5O.HI/c1-5-24-23(26-19(4)11-10-15-27(6-2)7-3)25-17-22(29)28-16-14-20-12-8-9-13-21(20)18-28;/h8-9,12-13,19H,5-7,10-11,14-18H2,1-4H3,(H2,24,25,26);1H
• InChIKey: IILGJVSYVIREFB-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	3.25
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 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide (CID 110999458) is 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NC(C)CCCN(CC)CC.I.

What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?

The InChIKey is IILGJVSYVIREFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-5-24-23(26-19(4)11-10-15-27(6-2)7-3)25-17-22(29)28-16-14-20-12-8-9-13-21(20)18-28;/h8-9,12-13,19H,5-7,10-11,14-18H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?

1-[5-(diethylamino)pentan-2-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110999458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).