1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C25H42IN5O2 — CID 111831419

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111831419) has the molecular formula C25H42IN5O2 and a molecular weight of 571.55 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111831419
• Molecular Formula: C25H42IN5O2
• Molecular Weight: 571.55 g/mol
• Exact Mass: 571.24
• IUPAC Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CN(CC(C)C)CCO1)NCCCC(=O)N1CCc2ccccc2C1.I
• InChI: InChI=1S/C25H41N5O2.HI/c1-4-26-25(28-16-23-19-29(14-15-32-23)17-20(2)3)27-12-7-10-24(31)30-13-11-21-8-5-6-9-22(21)18-30;/h5-6,8-9,20,23H,4,7,10-19H2,1-3H3,(H2,26,27,28);1H
• InChIKey: KGWBZSGNUQNXBP-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	2.88
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111831419) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CN(CC(C)C)CCO1)NCCCC(=O)N1CCc2ccccc2C1.I.

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

The InChIKey is KGWBZSGNUQNXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O2.HI/c1-4-26-25(28-16-23-19-29(14-15-32-23)17-20(2)3)27-12-7-10-24(31)30-13-11-21-8-5-6-9-22(21)18-30;/h5-6,8-9,20,23H,4,7,10-19H2,1-3H3,(H2,26,27,28);1H.

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 571.55 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111831419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).