1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine

C23H30N4O2 — CID 111086899

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111086899) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
• PubChem CID: 111086899
• Molecular Formula: C23H30N4O2
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.24
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
• SMILES: N/C(=N\CC1CCN(CCc2ccccc2)C1)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C23H30N4O2/c24-23(26-20-7-8-21-22(15-20)29-14-4-13-28-21)25-16-19-10-12-27(17-19)11-9-18-5-2-1-3-6-18/h1-3,5-8,15,19H,4,9-14,16-17H2,(H3,24,25,26)
• InChIKey: MPCQUSPOMGMQJS-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 72.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	3.14
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'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111086899) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine.

What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine is N/C(=N\CC1CCN(CCc2ccccc2)C1)Nc1ccc2c(c1)OCCCO2.

What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?

The InChIKey is MPCQUSPOMGMQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c24-23(26-20-7-8-21-22(15-20)29-14-4-13-28-21)25-16-19-10-12-27(17-19)11-9-18-5-2-1-3-6-18/h1-3,5-8,15,19H,4,9-14,16-17H2,(H3,24,25,26).

What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 394.52 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111086899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).