1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide

C22H31IN4O2 — CID 111271136

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111271136) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111271136
• Molecular Formula: C22H31IN4O2
• Molecular Weight: 510.42 g/mol
• Exact Mass: 510.15
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(CN(C)C)c1)NCC1COc2ccccc2O1.I
• InChI: InChI=1S/C22H30N4O2.HI/c1-4-23-22(24-13-17-8-7-9-18(12-17)15-26(2)3)25-14-19-16-27-20-10-5-6-11-21(20)28-19;/h5-12,19H,4,13-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: GINLKYJBOCYUCY-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	3.26
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-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide (CID 111271136) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN(C)C)c1)NCC1COc2ccccc2O1.I.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?

The InChIKey is GINLKYJBOCYUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-4-23-22(24-13-17-8-7-9-18(12-17)15-26(2)3)25-14-19-16-27-20-10-5-6-11-21(20)28-19;/h5-12,19H,4,13-16H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111271136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).