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

C24H30N4O3 — CID 111862709

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111862709) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
• PubChem CID: 111862709
• Molecular Formula: C24H30N4O3
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.23
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
• SMILES: Cc1ccccc1C/N=C(\NCC(=O)N1CCCC1)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C24H30N4O3/c1-18-7-2-3-8-19(18)16-25-24(26-17-23(29)28-11-4-5-12-28)27-20-9-10-21-22(15-20)31-14-6-13-30-21/h2-3,7-10,15H,4-6,11-14,16-17H2,1H3,(H2,25,26,27)
• InChIKey: IIVHBUKOKNSOOJ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	3.34
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-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (CID 111862709) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.

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

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is Cc1ccccc1C/N=C(\NCC(=O)N1CCCC1)Nc1ccc2c(c1)OCCCO2.

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

The InChIKey is IIVHBUKOKNSOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-18-7-2-3-8-19(18)16-25-24(26-17-23(29)28-11-4-5-12-28)27-20-9-10-21-22(15-20)31-14-6-13-30-21/h2-3,7-10,15H,4-6,11-14,16-17H2,1H3,(H2,25,26,27).

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 422.53 g/mol, XLogP of 3.34, 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-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111862709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).