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

C24H32N4O2 — CID 111076405

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine (PubChem CID 111076405) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine
• PubChem CID: 111076405
• Molecular Formula: C24H32N4O2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.25
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine
• SMILES: CC1CCN(C(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)c2ccccc2)CC1
• InChI: InChI=1S/C24H32N4O2/c1-18-10-12-28(13-11-18)21(19-6-3-2-4-7-19)17-26-24(25)27-20-8-9-22-23(16-20)30-15-5-14-29-22/h2-4,6-9,16,18,21H,5,10-15,17H2,1H3,(H3,25,26,27)
• InChIKey: RKVUCLZBPOZIIT-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 72.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	4.05
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-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine (CID 111076405) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine.

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

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine is CC1CCN(C(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)c2ccccc2)CC1.

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

The InChIKey is RKVUCLZBPOZIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-18-10-12-28(13-11-18)21(19-6-3-2-4-7-19)17-26-24(25)27-20-8-9-22-23(16-20)30-15-5-14-29-22/h2-4,6-9,16,18,21H,5,10-15,17H2,1H3,(H3,25,26,27).

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine has a molecular weight of 408.55 g/mol, XLogP of 4.05, 5 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-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine is sourced from PubChem (CID 111076405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).