1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylcyclopropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C23H37IN4O3 — CID 111864047

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylcyclopropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylcyclopropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111864047) has the molecular formula C23H37IN4O3 and a molecular weight of 544.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylcyclopropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylcyclopropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111864047
• Molecular Formula: C23H37IN4O3
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.19
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylcyclopropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• SMILES: CC(C)CN1CCOC(C/N=C(/Nc2ccc3c(c2)OCCCO3)NC2CC2C)C1.I
• InChI: InChI=1S/C23H36N4O3.HI/c1-16(2)14-27-7-10-28-19(15-27)13-24-23(26-20-11-17(20)3)25-18-5-6-21-22(12-18)30-9-4-8-29-21;/h5-6,12,16-17,19-20H,4,7-11,13-15H2,1-3H3,(H2,24,25,26);1H
• InChIKey: JYCCUFSMYDQFIC-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylcyclopropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylcyclopropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111864047) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylcyclopropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylcyclopropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylcyclopropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is CC(C)CN1CCOC(C/N=C(/Nc2ccc3c(c2)OCCCO3)NC2CC2C)C1.I.

What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylcyclopropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The InChIKey is JYCCUFSMYDQFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3.HI/c1-16(2)14-27-7-10-28-19(15-27)13-24-23(26-20-11-17(20)3)25-18-5-6-21-22(12-18)30-9-4-8-29-21;/h5-6,12,16-17,19-20H,4,7-11,13-15H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylcyclopropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylcyclopropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 544.48 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylcyclopropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111864047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).