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

C26H36IN5O2 — CID 111374132

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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111374132) has the molecular formula C26H36IN5O2 and a molecular weight of 577.51 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111374132
• Molecular Formula: C26H36IN5O2
• Molecular Weight: 577.51 g/mol
• Exact Mass: 577.19
• IUPAC Name: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCC(=O)N1CCc2ccccc2C1.I
• InChI: InChI=1S/C26H35N5O2.HI/c1-2-27-26(29-18-25(32)31-12-11-21-7-3-5-10-24(21)20-31)28-17-22-8-4-6-9-23(22)19-30-13-15-33-16-14-30;/h3-10H,2,11-20H2,1H3,(H2,27,28,29);1H
• InChIKey: IBHCFBLRIJSPMR-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111374132) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCC(=O)N1CCc2ccccc2C1.I.

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

The InChIKey is IBHCFBLRIJSPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2.HI/c1-2-27-26(29-18-25(32)31-12-11-21-7-3-5-10-24(21)20-31)28-17-22-8-4-6-9-23(22)19-30-13-15-33-16-14-30;/h3-10H,2,11-20H2,1H3,(H2,27,28,29);1H.

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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 577.51 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111374132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).